Computational Capabilities
According to the most recent manual, the software provides the following computational approaches:
- Molecular mechanics.
- MMFF, (for validation test suite), MMFF with extensions, and SYBYL force fields
- Semi-empirical calculations.
- MNDO/MNDO(D), AM1, PM3, RM1 PM6.
- Hartree-Fock / SCF methods, available with implicit solvent (SM8).
- Restricted, Unrestricted, and Restricted Open-shell Hartree-Fock
- Density Functional Theory (DFT) methods, available with implicit solvent(SM8).
- Standard Functionals: BP, BLYP, B3LYP, EDF1, EDF2, M06, ωB97X-D
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- Exchange functionals: HF, Slater-Dirac, Becke88, Gill96, GG99, B(EDF1), PW91
- Correlation functionals: VWN, LYP, PW91, P86, PZ81, PBE.
- Hybrid or Combination functionals: B3PW91, B3LYP, B3LYP5, EDF1, EDF2, BMK
- Truhlar Group Functionals: M05, M05-2X, M06, M06-L M06-2X, M06-HF
- Head-Gordon Group Functionals: ωB97, ωB97X, ωB97X-D
- Coupled cluster methods.
- CCSD, CCSD(T), CCSD(2), OD, OD(T), OD(2), QCCD, VOD, VOD(2), and VQCCD
- Møller-Plesset methods.
- MP2, MP3, MP4 as well as RI-MP2
- Excited State methods.
- Time-Dependent Density Functional Theory (TDDFT)
- Configuration Interaction: CIS, CIS(D), QCIS(D), QCISD(T) and RI-CIS(D)
- Quantum chemistry composite methods / thermochemical recipes.
- T1, G2, G3, G3(MP2)
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