
=============================================   ============
Input File                                      Description 
=============================================   ============
:srcsample:`pywrap-alias`                       Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
:srcsample:`opt4`                               SCF cc-pVTZ geometry optimzation, with Z-matrix input
:srcsample:`cepa2`                              cc-pvdz H2O Test ACPF Energy/Properties
:srcsample:`pywrap-db3`                         Test that Python Molecule class processes geometry like psi4 Molecule class.
:srcsample:`scf1`                               RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
:srcsample:`omp2-1`                             OMP2 cc-pVDZ energy for the H2O molecule.
:srcsample:`cc47`                               EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
:srcsample:`fnocc3`                             Test FNO-QCISD(T) computation
:srcsample:`cisd-opt-fd`                        H2O CISD/6-31G** Optimize Geometry by Energies
:srcsample:`pywrap-db1`                         Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.
:srcsample:`fci-h2o-2`                          6-31G H2O Test FCI Energy Point
:srcsample:`cepa0-grad1`                        CEPA0 cc-pVDZ gradient for the H2O molecule.
:srcsample:`opt2`                               SCF DZ allene geometry optimzation, with Cartesian input
:srcsample:`cc13a`                              UHF-CCSD(T)/cc-pVDZ :math:`^{3}B_1` CH2 geometry optimization via analytic gradients
:srcsample:`dft2`                               DFT Functional Test
:srcsample:`cc11`                               Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
:srcsample:`opt2-fd`                            SCF DZ allene geometry optimzation, with Cartesian input
:srcsample:`min\_input`                         This checks that all energy methods can run with a minimal input and set symmetry.
:srcsample:`cc10`                               ROHF-CCSD cc-pVDZ energy for the :math:`^2\Sigma^+` state of the CN radical
:srcsample:`dft3`                               DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms.  This tests both the ERI and ERF integrals.
:srcsample:`cc13`                               UHF-CCSD/cc-pVDZ :math:`^{3}B_1` CH2 geometry optimization via analytic gradients
:srcsample:`cepa3`                              cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
:srcsample:`omp3-3`                             OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
:srcsample:`dft-freq`                           Frequencies for H2O B3LYP/6-31G* at optimized geometry
:srcsample:`psimrcc-fd-freq2`                   Mk-MRCCSD frequencies. :math:`^1A_1` O$_3` state described using the Ms = 0 component of the singlet.  Uses TCSCF orbitals.
:srcsample:`pubchem1`                           Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, at the UHF an ROHF levels of theory.
:srcsample:`cc2`                                6-31G** H2O CCSD optimization by energies, with Z-Matrix input
:srcsample:`tu2-ch2-energy`                     Sample UHF/6-31G** CH2 computation
:srcsample:`psimrcc-pt2`                        Mk-MRPT2 single point. :math:`^1A_1` F2 state described using the Ms = 0 component of the singlet.  Uses TCSCF singlet orbitals.
:srcsample:`mints6`                             Patch of a glycine with a methyl group, to make alanine, then DF-SCF  energy calculation with the cc-pVDZ basis set
:srcsample:`cc54`                               CCSD dipole with user-specified basis set
:srcsample:`cc37`                               CC2(UHF)/cc-pVDZ energy of H2O+.
:srcsample:`mcscf2`                             TCSCF cc-pVDZ  energy of asymmetrically displaced ozone, with Z-matrix input.
:srcsample:`cc42`                               RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane.  gauge = length, omega = (589 355 nm)
:srcsample:`omp2-2`                             OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
:srcsample:`cc39`                               RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
:srcsample:`dft-dldf`                           Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)
:srcsample:`cc41`                               RHF-CC2-LR/cc-pVDZ optical rotation of H2O2.  gauge = both, omega = (589 355 nm)
:srcsample:`mints8`                             Patch of a glycine with a methyl group, to make alanine, then DF-SCF  energy calculation with the cc-pVDZ basis set
:srcsample:`tu1-h2o-energy`                     Sample HF/cc-pVDZ H2O computation
:srcsample:`opt1`                               SCF STO-3G geometry optimzation, with Z-matrix input
:srcsample:`fnocc1`                             Test QCISD(T) for H2O/cc-pvdz Energy
:srcsample:`cc18`                               RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
:srcsample:`scf3`                               are specified explicitly.
:srcsample:`cc3`                                cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
:srcsample:`ocepa-grad1`                        OCEPA cc-pVDZ gradient for the H2O molecule.
:srcsample:`dfscf-bz2`                          Benzene Dimer DF-HF/cc-pVDZ
:srcsample:`pywrap-all`                         Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients.
:srcsample:`sapt2`                              SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.
:srcsample:`cc50`                               EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
:srcsample:`cc26`                               Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
:srcsample:`cisd-h2o+-1`                        6-31G** H2O+ Test CISD Energy Point
:srcsample:`cisd-sp-2`                          6-31G** H2O Test CISD Energy Point
:srcsample:`fd-freq-energy-large`               SCF DZ finite difference frequencies by energies for C4NH4
:srcsample:`dcft5`                              DC-06 calculation for the O2 molecule (triplet ground state). This performs  geometry optimization using two-step and simultaneous solution of the  response equations for the analytic gradient.
:srcsample:`dft-pbe0-2`                         Internal match to psi4, test to match to literature values in litref.in/litref.out
:srcsample:`cc23`                               ROHF-EOM-CCSD/DZ analytic gradient lowest :math:`^{2}B_1` state of H2O+ (A1 excitation)
:srcsample:`tu3-h2o-opt`                        Optimize H2O HF/cc-pVDZ
:srcsample:`cc44`                               Test case for some of the PSI4 out-of-core codes.  The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core.
:srcsample:`pywrap-cbs1`                        Various basis set extrapolation tests
:srcsample:`opt1-fd`                            SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
:srcsample:`dftd3-grad`                         DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme's dftd3 program for -D2 gradients
:srcsample:`ocepa-grad2`                        OCEPA cc-pVDZ gradient for the NO radical
:srcsample:`opt3`                               SCF cc-pVDZ geometry optimzation, with Z-matrix input
:srcsample:`psimrcc-ccsd\_t-4`                  Mk-MRCCSD(T) single point. :math:`^1A_1` O$_3` state described using the Ms = 0 component of the singlet.  Uses TCSCF orbitals.
:srcsample:`omp2\_5-grad2`                      OMP2.5 cc-pVDZ gradient for the NO radical
:srcsample:`sad1`                               Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set.  This is just a test of the code and the user need only specify guess=sad to the SCF module's (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.
:srcsample:`cc49`                               EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
:srcsample:`scf-guess-read`                     Sample UHF/cc-pVDZ H2O computation on a doublet cation, using  RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
:srcsample:`cc24`                               Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
:srcsample:`mp3-grad2`                          MP3 cc-pVDZ gradient for the NO radical
:srcsample:`omp2-3`                             OMP2 cc-pVDZ energy for the NO radical
:srcsample:`mrcc3`                              CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.
:srcsample:`ghosts`                             Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms.  This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.
:srcsample:`rasci-h2o`                          RASCI/6-31G** H2O Energy Point
:srcsample:`psithon1`                           Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
:srcsample:`cisd-h2o+-0`                        6-31G** H2O+ Test CISD Energy Point
:srcsample:`cc9`                                UHF-CCSD(T) cc-pVDZ frozen-core energy for the :math:`^2\Sigma^+` state of the CN radical, with Z-matrix input.
:srcsample:`scf4`                               RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python's built-in loop mechanisms.  The geometry is apecified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.
:srcsample:`cc15`                               RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis :math:`\langle ab|cd \rangle`\ )
:srcsample:`cc22`                               ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in :math:`^{3}B_1` CH2.
:srcsample:`cepa1`                              cc-pvdz H2O Test CEPA(1) Energy
:srcsample:`mp2\_5-grad2`                       MP2.5 cc-pVDZ gradient for the NO radical
:srcsample:`cc8`                                UHF-CCSD(T) cc-pVDZ frozen-core energy for the :math:`^2\Sigma^+` state of the CN radical, with Z-matrix input.
:srcsample:`cc27`                               Single point gradient of 1-1B2 state of H2O with EOM-CCSD
:srcsample:`omp2-grad1`                         OMP2 cc-pVDZ gradient for the H2O molecule.
:srcsample:`omp2\_5-2`                          OMP2 cc-pVDZ energy for the H2O molecule.
:srcsample:`sapt5`                              SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
:srcsample:`mp2\_5-grad1`                       MP2.5 cc-pVDZ gradient for the H2O molecule.
:srcsample:`ocepa1`                             OCEPA cc-pVDZ energy for the H2O molecule.
:srcsample:`ci-multi`                           BH single points, checking that program can run multiple instances of  DETCI in a single input, without an intervening clean() call
:srcsample:`rasci-c2-active`                    6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC
:srcsample:`pywrap-db2`                         Database calculation, run in sow/reap mode.
:srcsample:`omp2\_5-grad1`                      OMP2.5 cc-pVDZ gradient for the H2O molecule.
:srcsample:`cisd-sp`                            6-31G** H2O Test CISD Energy Point
:srcsample:`cc17`                               Single point energies of multiple excited states with EOM-CCSD
:srcsample:`psimrcc-sp1`                        Mk-MRCCSD single point. :math:`^3 \Sigma ^-` O2 state described using the Ms = 0 component of the triplet.  Uses ROHF triplet orbitals.
:srcsample:`pywrap-opt-sowreap`                 Finite difference optimization, run in sow/reap mode.
:srcsample:`omp3-2`                             OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
:srcsample:`opt6`                               Various constrained energy minimizations of HOOH with cc-pvdz RHF
:srcsample:`cc46`                               EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
:srcsample:`sapt4`                              SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI  for SAPT. This example uses frozen core as well as MP2 natural orbital  approximations.
:srcsample:`cc40`                               RHF-CC2-LR/cc-pVDZ optical rotation of H2O2.  gauge = length, omega = (589 355 nm)
:srcsample:`pywrap-checkrun-uhf`                This checks that all energy methods can run with a minimal input and set symmetry.
:srcsample:`cc12`                               Single point energies of multiple excited states with EOM-CCSD
:srcsample:`cisd-h2o+-2`                        6-31G** H2O+ Test CISD Energy Point
:srcsample:`fci-tdm-2`                          BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
:srcsample:`psimrcc-ccsd\_t-2`                  Mk-MRCCSD(T) single point. :math:`^1A_1` CH2 state described using the Ms = 0 component of the singlet.  Uses RHF singlet orbitals.
:srcsample:`scf6`                               Tests RHF/ROHF/UHF SCF gradients
:srcsample:`cc28`                               CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
:srcsample:`sapt3`                              SAPT2+3(CCD) aug-cc-pVDZ computation of the water dimer interaction energy,  using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.
:srcsample:`cc33`                               CC3(UHF)/cc-pVDZ H2O :math:`R_e` geom from Olsen et al., JCP 104, 8007 (1996)
:srcsample:`rasci-ne`                           Ne atom RASCI/cc-pVQZ  Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a "primary" virtual space 3s3p (RAS 2), a "secondary" virtual space 3d4s4p4d4f (RAS 3), and a "tertiary" virtual space consisting of the remaining virtuals.  First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance.  Next, the RASCI is run.  The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3).  If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double.
:srcsample:`pywrap-checkrun-rohf`               This checks that all energy methods can run with a minimal input and set symmetry.
:srcsample:`cc9a`                               ROHF-CCSD(T) cc-pVDZ energy for the :math:`^2\Sigma^+` state of the CN radical,  with Z-matrix input.
:srcsample:`cc5`                                RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
:srcsample:`cc1`                                RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
:srcsample:`castup1`                            Test of SAD/Cast-up (mainly not dying due to file weirdness)
:srcsample:`ocepa3`                             OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
:srcsample:`fd-freq-gradient-large`             SCF DZ finite difference frequencies by energies for C4NH4
:srcsample:`mints3`                             Test individual integral objects for correctness.
:srcsample:`cc8a`                               ROHF-CCSD(T) cc-pVDZ frozen-core energy for the :math:`^2\Sigma^+` state of the CN radical, with Cartesian input.
:srcsample:`cc32`                               CC3/cc-pVDZ H2O :math:`R_e` geom from Olsen et al., JCP 104, 8007 (1996)
:srcsample:`omp3-1`                             OMP3 cc-pVDZ energy for the H2O molecule
:srcsample:`fd-freq-gradient`                   STO-3G frequencies for H2O by finite-differences of gradients
:srcsample:`tu5-sapt`                           Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
:srcsample:`mcscf3`                             RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
:srcsample:`cc36`                               CC2(RHF)/cc-pVDZ energy of H2O.
:srcsample:`opt7`                               Various constrained energy minimizations of HOOH with cc-pvdz RHF. For the "frozen" bonds, angles and dihedrals, these coordinates are constrained to remain at their initial values.  For "fixed" bonds, angles, or dihedrals, the equilibrium (final) value of the coordinate is provided by the user.
:srcsample:`cc30`                               CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
:srcsample:`dft-grad`                           DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
:srcsample:`omp2-grad2`                         OMP2 cc-pVDZ gradient for the NO radical
:srcsample:`dfmp2-3`                            DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
:srcsample:`mpn-bh`                             MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19.  Compare against  M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)
:srcsample:`pywrap-checkrun-convcrit`           Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.
:srcsample:`omp3-4`                             SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
:srcsample:`sapt1`                              SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT.  Monomer geometries are specified using Cartesian coordinates.
:srcsample:`props3`                             DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
:srcsample:`cc51`                               EOM-CC3/cc-pVTZ on H2O
:srcsample:`mrcc4`                              CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC
:srcsample:`adc1`                               ADC/6-31G** on H2O
:srcsample:`tu4-h2o-freq`                       Frequencies for H2O HF/cc-pVDZ at optimized geometry
:srcsample:`castup2`                            SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn't depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn't depend on options (scf_type) being set global or local. This input uses global.
:srcsample:`scf-bz2`                            Benzene Dimer Out-of-Core HF/cc-pVDZ
:srcsample:`fnocc4`                             Test FNO-DF-CCSD(T) energy
:srcsample:`cepa0-grad2`                        CEPA cc-pVDZ gradient for the NO radical
:srcsample:`dcft1`                              DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.
:srcsample:`psimrcc-ccsd\_t-3`                  Mk-MRCCSD(T) single point. :math:`^1A_1` CH2 state described using the Ms = 0 component of the singlet.  Uses RHF singlet orbitals.
:srcsample:`mints4`                             A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex.  Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not.  Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.
:srcsample:`dfmp2-1`                            Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction.  Monomers are specified using Cartesian coordinates.
:srcsample:`omp3-grad2`                         OMP3 cc-pVDZ gradient for the NO radical
:srcsample:`mom`                                Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
:srcsample:`omp2-4`                             SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
:srcsample:`cisd-h2o-clpse`                     6-31G** H2O Test CISD Energy Point with subspace collapse
:srcsample:`mp2-grad1`                          MP2 cc-pVDZ gradient for the H2O molecule.
:srcsample:`opt5`                               6-31G** UHF CH2 3B1 optimization.  Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
:srcsample:`props1`                             RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
:srcsample:`cc4`                                RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler.
:srcsample:`mints5`                             Tests to determine full point group symmetry.  Currently, these only matter for the rotational symmetry number in thermodynamic computations.
:srcsample:`dcft6`                              DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals.  Only two-step algorithm is tested.
:srcsample:`omp3-5`                             SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
:srcsample:`omp2-5`                             SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
:srcsample:`cc53`                               Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton,  IJQC 98, 601-611 (1998).
:srcsample:`fd-gradient`                        SCF STO-3G finite-difference tests
:srcsample:`mp2-1`                              All-electron MP2 6-31G** geometry optimization of water
:srcsample:`mcscf1`                             ROHF 6-31G** energy of the :math:`^{3}B_1`  state of CH2, with Z-matrix input. The occupations are specified explicitly.
:srcsample:`cc14`                               ROHF-CCSD/cc-pVDZ :math:`^{3}B_1` CH2 geometry optimization via analytic gradients
:srcsample:`pywrap-freq-e-sowreap`              Finite difference of energies frequency, run in sow/reap mode.
:srcsample:`fnocc2`                             Test G2 method for H2O
:srcsample:`fci-h2o-fzcv`                       6-31G H2O Test FCI Energy Point
:srcsample:`zaptn-nh2`                          ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
:srcsample:`dft-psivar`                         HF and DFT variants single-points on zmat methane, mostly to test that    PSI variables are set and computed correctly.
:srcsample:`mrcc1`                              CCSDT cc-pVDZ energy for the H2O molecule using MRCC
:srcsample:`dft1`                               DFT Functional Test
:srcsample:`matrix1`                            An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.
:srcsample:`ocepa-freq1`                        OCEPA cc-pVDZ freqs for C2H2
:srcsample:`castup3`                            SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn't depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn't depend on options (scf_type) being set global or local. This input uses local.
:srcsample:`pywrap-checkrun-rhf`                This checks that all energy methods can run with a minimal input and set symmetry.
:srcsample:`cc48`                               reproduces dipole moments in J.F. Stanton's "biorthogonal" JCP paper
:srcsample:`scf2`                               RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
:srcsample:`mints2`                             A test of the basis specification.  A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms.  The symmetry of the molecule is automatically lowered to account for the different basis sets.
:srcsample:`dft1-alt`                           DFT Functional Test
:srcsample:`cc29`                               CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
:srcsample:`cc19`                               CCSD/cc-pVDZ dipole polarizability at two frequencies
:srcsample:`cc6`                                Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
:srcsample:`dft-b2plyp`                         Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme's J. Chem. Phys 124 034108 (2006) paper defining the functional.
:srcsample:`gibbs`                              Test Gibbs free energies at 298 K of N2, H2O, and CH4.
:srcsample:`cc43`                               RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane.  gauge = both, omega = (589 355 nm)
:srcsample:`dcft4`                              DCFT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for  four-virtual case is avoided.  The computation is then repeated using the DC-12 functional with the same algorithms.
:srcsample:`mrcc2`                              CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).
:srcsample:`fci-h2o`                            6-31G H2O Test FCI Energy Point
:srcsample:`dftd3-energy`                       Exercises the various DFT-D corrections, both through python directly and through c++
:srcsample:`adc2`                               ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
:srcsample:`fd-freq-energy`                     SCF STO-3G finite-difference frequencies from energies
:srcsample:`cc16`                               UHF-B-CCD(T)/cc-pVDZ :math:`^{3}B_1` CH2 single-point energy (fzc, MO-basis :math:`\langle ab|cd \rangle` )
:srcsample:`mp2-grad2`                          MP2 cc-pVDZ gradient for the NO radical
:srcsample:`cc5a`                               RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
:srcsample:`props2`                             DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python's built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer.
:srcsample:`cc31`                               CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
:srcsample:`omp3-grad1`                         OMP3 cc-pVDZ gradient for the H2O molecule.
:srcsample:`psimrcc-fd-freq1`                   Mk-MRCCSD single point. :math:`^3 \Sigma ^-` O2 state described using the Ms = 0 component of the triplet.  Uses ROHF triplet orbitals.
:srcsample:`dcft2`                              DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.
:srcsample:`ocepa2`                             OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
:srcsample:`cc38`                               RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
:srcsample:`cc8b`                               ROHF-CCSD cc-pVDZ frozen-core energy for the :math:`^2\Sigma^+` state of the  CN radical, with Cartesian input.
:srcsample:`psimrcc-ccsd\_t-1`                  Mk-MRCCSD(T) single point. :math:`^1A_1` CH2 state described using the Ms = 0 component of the singlet.  Uses RHF singlet orbitals.
:srcsample:`cc8c`                               ROHF-CCSD cc-pVDZ frozen-core energy for the :math:`^2\Sigma^+` state of the  CN radical, with Cartesian input.
:srcsample:`fci-tdm`                            He2+ FCI/cc-pVDZ Transition Dipole Moment
:srcsample:`omp2\_5-1`                          OMP2 cc-pVDZ energy for the H2O molecule.
:srcsample:`cc34`                               RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
:srcsample:`mp3-grad1`                          MP3 cc-pVDZ gradient for the H2O molecule.
:srcsample:`pywrap-basis`                       SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.
:srcsample:`frac`                               Carbon/UHF Fractionally-Occupied SCF Test Case 
:srcsample:`scf11-freq-from-energies`           Test frequencies by finite differences of energies for planar C4NH4 TS
:srcsample:`tu6-cp-ne2`                         Example potential energy surface scan and CP-correction for Ne2
:srcsample:`fci-dipole`                         6-31G H2O Test FCI Energy Point
:srcsample:`dcft3`                              DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.
:srcsample:`scf5`                               Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
:srcsample:`cc35`                               CC3(ROHF)/cc-pVDZ H2O :math:`R_e` geom from Olsen et al., JCP 104, 8007 (1996)
:srcsample:`cc21`                               ROHF-EOM-CCSD/DZ analytic gradient lowest :math:`^{2}A_1` excited state of H2O+ (B1 excitation)
:srcsample:`dfmp2-2`                            Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.
:srcsample:`cc52`                               CCSD Response for H2O2
:srcsample:`cc4a`                               RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
:srcsample:`dfmp2-4`                            conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
:srcsample:`cc25`                               Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
:srcsample:`mints1`                             Symmetry tests for a range of molecules.  This doesn't actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.
:srcsample:`cc45`                               RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
=============================================   ============

