In this section, you should specify one or more methods (algorithms) to be used in the simulation.
- extended Hueckel (CAChe - CNDO,INDO,MNDO (Gaussian,AMSOL,MOPAC,CAChe,MNDO94,Vamp,Zindo,Hyperchem) - AM1 (Gaussian,AMSOL,MOPAC,CAChe,MNDO94,Vamp,Hyperchem) - PM3 (Gaussian,AMSOL,MOPAC,CAChe,MNDO94,Vamp,Hyperchem)
- RHF (Gaussian,ACES-II,CADPAC,GAMESS,Jaguar,MELDF,MNDO94,NWChem,QChem, Hondo,Hyperchem) - ROHF (Gaussian,ACES-II,CADPAC,GAMESS,Jaguar,MELDF,MNDO94,NWChem,QChem, Hondo,Hyperchem) - UHF (Gaussian,ACES-II,CADPAC,GAMESS,Jaguar,MELDF,NWChem,QChem,Hondo) - Time Dependent HF (GAMESS,Hondo) - Time Dependent UHF (GAMESS,Hondo) - Coupled-Perturbed HF (GAMESS) - Periodic HF (NWChem,Crystal) - Dirac HF (MOLFDIR)
- Molecular DFT (Gaussian,ACES-II,CADPAC,DGauss,Jaguar,NWChem,QChem, Allchem) - Time Dependent Molecular DFT (GAMESS?) - Planewave (NWChem,DoDPW,Jeep,VASP,CASTEP) - Augmented Planewave (Wien97) - Real Space (ACRES)
(Gaussian,ACES-II,CADPAC,GAMESS,Jaguar,MELDF,MNDO94,NWChem,QChem, Hyperchem)
- CCSD,CCSD(T),CCSDT,CCSD(T,Q).... (Gaussian,ACES-II,CADPAC,NWChem) - Coupled Electron Pair Approximation (CADPAC) - Equation of Motion CC (ACES-II)
- RASSCF (Gaussian,GAMESS,NWChem) - CASSCF (Gaussian,GAMESS,NWChem) - MCSCF (Gaussian,GAMESS) - Time Dependent MCSCF (GAMESS?)
- GVB (GAMESS,Jaguar,MNDO94,Zindo) - CIS (Gaussian,CAChe,GAMESS,MELDF,NWChem,QChem,Zindo,Hyperchem) - CISD (GAMESS,MELDF,NWChem,QChem,Hyperchem) - Quadratic CI (Gaussian,ACES-II) - Multi-reference CI (MELDF,Columbus)
(MNDO94,NWChem,DoDPW,Jeep,VASP,CASTEP,Wien97)
(CAChe,NWChem,Amber,BOSS,CHARMm,EGO,GROMOS, MDynamix,NAMD,PMD,Tinker)
(BOSS,MCPro)
- QM/MM (NWChem,Vamp,Hyperchem) - IMO/MO - IMO/MM - ONIOM (Gaussian)
- SCRF (CAChe,GAMESS,Jaguar,MNDO94) - EFP (GAMESS) - PCM (Gaussian) - Onsager (Gaussian) - Langevin Dipoles - Dielectric Continuum - CM,SM (AMSOL)
(Chemkin)