Spartan Calculations - Overview


Calculations

Methods

Energy Molecular Mechanics: MMFF, SYBYL
Semi Empirical: AM1, RM1, PM3, MNDO
Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
Moller Plesset: MP2, RI-MP2
Advanced Correlated: MP3, MP4, CCSD, CCSD(T)
Thermochemical Recipes: T1, G3(MP2)
Excited States
Equilibrium Geometry Molecular Mechanics: MMFF, SYBYL
Semi Empirical: AM1, RM1, PM3, MNDO
Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
Moller Plesset: MP2, RI-MP2
Excited States
Transition State Geometry Semi Empirical: AM1, RM1, PM3, MNDO
Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
Moller Plesset: MP2, RI-MP2
Excited States
Equilibrium Conformer Molecular Mechanics: MMFF, SYBYL
Semi Empirical: AM1, RM1, PM3, MNDO
Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
Moller Plesset: MP2, RI-MP2
Excited States
Conformer Distribution Molecular Mechanics: MMFF, SYBYL
Semi Empirical: AM1, RM1, PM3, MNDO
Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
Moller Plesset: MP2, RI-MP2
Excited States
Conformer Library Provides generation of libraries of diverse conformers
Energy Profile Molecular Mechanics: MMFF, SYBYL
Semi Empirical: AM1, RM1, PM3, MNDO
Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
Moller Plesset: MP2, RI-MP2
Excited States
Similarity Analysis Similarity between molecules is based on structure or on chemical function descriptors
IR Spectra Molecular Mechanics: MMFF, SYBYL
Semi Empirical: AM1, RM1, PM3, MNDO
Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
Moller Plesset: MP2, RI-MP2
Advanced Correlated: MP3, MP4, CCSD, CCSD(T)
Excited States
UV/vis Spectra Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local
NMR Spectra Hartree Fock: STO-3G, 3-21G, 6-31G*, 6-311G*
Density Funtional Theory: BP, BLYP, EDF1, EDF2, B3LYP, local

A screenshot of the calculations tool in Spartan