
Energy¶
-
energy
(name[, bypass_scf, molecule])[source]¶ Function to compute the single-point electronic energy.
Returns: (float) Total electronic energy in Hartrees. SAPT returns interaction energy. PSI variables: name calls method DFT [manual] b2plyp B2PLYP Double Hybrid Exchange-Correlation Functional b2plyp-d B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction b2plyp-d3 B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction b2plyp-d3bj B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction b3lyp B3LYP Hybrid-GGA Exchange-Correlation Functional b3lyp-chg B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction b3lyp-d B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction b3lyp-d1 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction b3lyp-d3 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction b3lyp-d3bj B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction b3_x Becke88 GGA Exchange (B3LYP weighting) b88_x Becke88 GGA Exchange b97-0 B97-0 Hybrid-GGA Exchange-Correlation Functional b97-1 B97-1 Hybrid-GGA Exchange-Correlation Functional b97-2 B97-2 Hybrid-GGA Exchange-Correlation Functional b97-d B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction b97-d3 B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction b97-d3bj B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction blyp BLYP GGA Exchange-Correlation Functional blyp-d BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction blyp-d1 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction blyp-d3 BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction blyp-d3bj BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction bp86 BP86 GGA Exchange-Correlation Functional bp86-d BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction bp86-d1 B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction bp86-d3 BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction bp86-d3bj BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction ft97 FT97 GGA Exchange-Correlation Functional ft97b_x Filitov and Theil 1997 Exchange ft97_c FT97 Correlation (Involves Ei functions) hcth HCTH Pure-GGA Exchange-Correlation Functional hcth120 HCTH120 Pure-GGA Exchange-Correlation Functional hcth120-d3 HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction hcth120-d3bj HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction hcth147 HCTH147 Pure-GGA Exchange-Correlation Functional hcth407 HCTH407 Pure-GGA Exchange-Correlation Functional hf+d w/ Podeszwa and Szalewicz Dispersion Correction lyp_c LYP Correlation m05 Heavily Parameterized Hybrid Meta-GGA XC Functional m05-2x Heavily Parameterized Hybrid Meta-GGA XC Functional m05-2x-d3 Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction m05-d3 Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction p86_c P86 Correlation (PZ81 LSDA + P86 GGA) pbe PBE GGA Exchange-Correlation Functional pbe-d PBE GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction pbe-d1 PBE GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction pbe-d3 PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction pbe-d3bj PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction pbe0 PBE0 Hybrid GGA Exchange-Correlation Functional pbe0-2 PBE0-2 Double Hydrid Exchange-Correlation Functional pbe0-d PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction pbe0-d3 PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction pbe0-d3bj PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction pbea_c New Implementation of PBEC in wPBEc-sr. pbesol_x PBEsol GGA Exchange Hole (Parameter Free) pbe_c PBE Correlation pbe_x PBE GGA Exchange Hole (Parameter Free) pw91 PW91 GGA Exchange-Correlation Functional pw91_c PW91 Correlation pw91_x PW91 Parameterized GGA Exchange pw92a_c New Implementation of PW92C in wPBEc-sr. pw92_c pz81_c PZ81 Correlation rpbe_x RPBE GGA Exchange Hole (Parameter Free) sogga Second Order GGA Exchange-Correlation Functional sogga_x Second Order GGA Exchange Hole (Parameter Free) svwn SVWN3 (RPA) LSDA Functional s_x Slater LSDA Exchange vwn3rpa_c VWN3 (RPA) LSDA Correlation vwn3_c VWN3 LSDA Correlation vwn5rpa_c VWN5 (RPA) LSDA Correlation vwn5_c VWN5 LSDA Correlation dldf Dispersionless Hybrid Meta-GGA XC Functional dldf+d Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction dldf+d09 Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction wb88_x B88 Short-Range GGA Exchange (HJS Model) wb97 Parameterized LRC B97 GGA XC Functional wb97x Parameterized Hybrid LRC B97 GGA XC Functional wb97x-d Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion w/ Chai and Head-Gordon Dispersion Correction wblyp BLYP SR-XC Functional (HJS Model) wpbe PBE SR-XC Functional (HJS Model) wpbe0 PBE0 SR-XC Functional (HJS Model) wpbe2 Double-Hybrid PBE LRC Functional wpbe_c Short-Range PBE Correlation Functional wpbe_x PBE Short-Range GGA Exchange (HJS Model) wpbesol PBEsol SR-XC Functional (HJS Model) wpbesol0 PBEsol0 SR-XC Functional (HJS Model) wpbesol_x PBEsol Short-Range GGA Exchange (HJS Model) wpw92_c Short-Range PW92 Correlation Functional wsvwn LSDA SR-XC Functional ws_x Slater Short-Range LSDA Exchange name calls method in Kallay’s MRCC program [manual] mrccsd CC through doubles mrccsdt CC through triples mrccsdtq CC through quadruples mrccsdtqp CC through quintuples mrccsdtqph CC through sextuples mrccsd(t) CC through doubles with perturbative triples mrccsdt(q) CC through triples with perturbative quadruples mrccsdtq(p) CC through quadruples with pertubative quintuples mrccsdtqp(h) CC through quintuples with pertubative sextuples mrccsd(t)_l mrccsdt(q)_l mrccsdtq(p)_l mrccsdtqp(h)_l mrccsdt-1a CC through doubles with iterative triples (cheapest terms) mrccsdtq-1a CC through triples with iterative quadruples (cheapest terms) mrccsdtqp-1a CC through quadruples with iterative quintuples (cheapest terms) mrccsdtqph-1a CC through quintuples with iterative sextuples (cheapest terms) mrccsdt-1b CC through doubles with iterative triples (cheaper terms) mrccsdtq-1b CC through triples with iterative quadruples (cheaper terms) mrccsdtqp-1b CC through quadruples with iterative quintuples (cheaper terms) mrccsdtqph-1b CC through quintuples with iterative sextuples (cheaper terms) mrcc2 approximate CC through doubles mrcc3 approximate CC through triples mrcc4 approximate CC through quadruples mrcc5 approximate CC through quintuples mrcc6 approximate CC through sextuples mrccsdt-3 CC through doubles with iterative triples (all but the most expensive terms) mrccsdtq-3 CC through triples with iterative quadruples (all but the most expensive terms) mrccsdtqp-3 CC through quadruples with iterative quintuples (all but the most expensive terms) mrccsdtqph-3 CC through quintuples with iterative sextuples (all but the most expensive terms) name calls method in Stanton and Gauss’s CFOUR program [manual] c4-scf Hartree–Fock (HF) c4-mp2 2nd-order Moller-Plesset perturbation theory (non-density-fitting) (MP2) c4-mp3 3rd-order Moller-Plesset perturbation theory (MP3) c4-mp4(sdq) 4th-order MP perturbation theory (MP4) less triples c4-mp4 full MP4 c4-cc2 approximate coupled cluster singles and doubles (CC2) c4-ccsd coupled cluster singles and doubles (CCSD) c4-cc3 approximate CC singles, doubles, and triples (CC3) c4-ccsd(t) CCSD with perturbative triples (CCSD(T)) c4-ccsdt coupled cluster singles, doubles, and triples (CCSDT) cfour expert full control over cfour program Parameters: - name (string) –
'scf'
||'df-mp2'
||'ci5'
|| etc.First argument, usually unlabeled. Indicates the computational method to be applied to the system.
- molecule (molecule) –
h2o
|| etc.The target molecule, if not the last molecule defined.
Parameters: bypass_scf (boolean) – 'on'
||'off'
Indicates whether, for name values built atop of scf calculations, the scf step is skipped. Suitable when special steps are taken to get the scf to converge in an explicit preceeding scf step.
Examples: >>> # [1] Coupled-cluster singles and doubles calculation with psi code >>> energy('ccsd')
>>> # [2] Charge-transfer SAPT calculation with scf projection from small into >>> # requested basis, with specified projection fitting basis >>> set basis_guess true >>> set df_basis_guess jun-cc-pVDZ-JKFIT >>> energy('sapt0-ct')
>>> # [3] Arbitrary-order MPn calculation >>> energy('mp4')
>>> # [4] Converge scf as singlet, then run detci as triplet upon singlet reference >>> # Note that the integral transformation is not done automatically when detci is run in a separate step. >>> molecule H2 {\n0 1\nH\nH 1 0.74\n} >>> set global basis cc-pVDZ >>> set global reference rohf >>> energy('scf') >>> H2.set_multiplicity(3) >>> psi4.MintsHelper().integrals() >>> energy('detci', bypass_scf=True)
>>> # [5] Run two CI calculations, keeping the integrals generated in the first one. >>> molecule ne {\\nNe\\n} >>> set globals basis cc-pVDZ >>> set transqt2 delete_tei false >>> energy('cisd') >>> energy('fci', bypass_scf='True')
- name (string) –