The CCM Problem Description Assistant





Methods

In this section, you should specify one or more methods (algorithms) to be used in the simulation.

Semi Empirical

- 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)

Hartree Fock

- 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)

Density Functional

- 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)

MP2+

(Gaussian,ACES-II,CADPAC,GAMESS,Jaguar,MELDF,MNDO94,NWChem,QChem, Hyperchem)

Coupled Cluster

- CCSD,CCSD(T),CCSDT,CCSD(T,Q).... (Gaussian,ACES-II,CADPAC,NWChem) - Coupled Electron Pair Approximation (CADPAC) - Equation of Motion CC (ACES-II)

Multiconfigurational SCF

- RASSCF (Gaussian,GAMESS,NWChem) - CASSCF (Gaussian,GAMESS,NWChem) - MCSCF (Gaussian,GAMESS) - Time Dependent MCSCF (GAMESS?)

Configuration Interaction

- 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)

Quantum Molecular Dynamics

(MNDO94,NWChem,DoDPW,Jeep,VASP,CASTEP,Wien97)

Classical Molecular Dynamics

(CAChe,NWChem,Amber,BOSS,CHARMm,EGO,GROMOS, MDynamix,NAMD,PMD,Tinker)

Classical Monte Carlo

(BOSS,MCPro)

Mixed Methods

- QM/MM (NWChem,Vamp,Hyperchem) - IMO/MO - IMO/MM - ONIOM (Gaussian)

Solvation

- SCRF (CAChe,GAMESS,Jaguar,MNDO94) - EFP (GAMESS) - PCM (Gaussian) - Onsager (Gaussian) - Langevin Dipoles - Dielectric Continuum - CM,SM (AMSOL)

Embedded Cluster

Bulk Chemical Kinetics

(Chemkin)