| Molecule | Wavefunction | Program | Description | Input Files | Result Files | Downloads |
|---|---|---|---|---|---|---|
| b | 1 determinant RHF | gamess | B atom - soft ecp's - mos from gamess | b-soft-ecp-gamess.inp | b-soft-ecp-gamess.res | b-soft-ecp-gamess.tar |
| be | 1 determinant RHF | gamess | Be atom, mos from gamess | be-TZV-gamess.inp | be-TZV-gamess.res | be-TZV-gamess.tar |
| be | 1 determinant RHF | qmcmol | Be atom, mos from qmcmol standard | be-TZV-qmcmol.inp | be-TZV-qmcmol.res | be-TZV-qmcmol.tar |
| h2o | 1 determinant RHF | gamess | H2O, mos from gamess | h2o-ccpvtz-gamess.inp | h2o-ccpvtz-gamess.res | h2o-ccpvtz-gamess.tar |
| he | 1 determinant RHF | qmcmol | he atom, mos from clementi | he-sto-qmcmol.inp | he-sto-qmcmol.res | he-sto-qmcmol.tar |
| lih | 1 determinant RHF | gamess | LiH, mos from gamess file | lih-ccpvdz-gamess.inp | lih-ccpvdz-gamess.res | lih-ccpvdz-gamess.tar |
| lih | 1 determinant RHF | gamess | LiH - sbk ecp's - mos from gamess | lih-sbk-ecp-ccpvdz-gamess.inp | lih-sbk-ecp-ccpvdz-gamess.res | lih-sbk-ecp-ccpvdz-gamess.tar |
| nh3 | 1 determinant RHF | gaussian | NH3, mos from gaussian file | nh3-ccpvdz-gaussian.inp | nh3-ccpvdz-gaussian.res | nh3-ccpvdz-gaussian.tar |
| nh3 | 1 determinant RHF | qmcmol | NH3, mos from qmcmol standard, 1s slaterized | nh3-ccpvtz-1sto-qmcmol.inp | nh3-ccpvtz-1sto-qmcmol.res | nh3-ccpvtz-1sto-qmcmol.tar |
| nh3 | 1 determinant RHF | gamess | NH3, mos from gamess file | nh3-ccpvtz-gamess.inp | nh3-ccpvtz-gamess.res | nh3-ccpvtz-gamess.tar |
| nh3 | 1 determinant RHF | qmcmol | NH3, mos from qmcmol standard | nh3-ccpvtz-qmcmol.inp | nh3-ccpvtz-qmcmol.res | nh3-ccpvtz-qmcmol.tar |
| nitrogen | 1 determinant RHF | qmcmol | NH3, mos from qmcmol standard | nitrogen-qmcmol-sto.inp | nitrogen-qmcmol-sto.res | nitrogen-qmcmol-sto.tar |
| porphyrin | 1 determinant RHF | qmcmol | Porphyrine, mos from qmcmol standard | porphyrin-TZV-loc-qmcmol.inp | porphyrin-TZV-loc-qmcmol.res | porphyrin-TZV-loc-qmcmol.tar |