Method Ab Initio Classical
Ab Initio Basis 3-21G* 6-31G 6-31++G 6-31G* 6-31G** 6-31++G** 6-31G(3df,3pd) 6-311G 6-311G* 6-311G** 6-311++G** 6-311++G(2d,2p) 6-311G(2df,2pd) 6-311++G(3df,3pd) SV (Dunning-Hay) SVP (Dunning-Hay) SVP + Diffuse (Dunning-Hay) DZ (Dunning) DZP (Dunning) DZP + Diffuse (Dunning) cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pV6Z aug-cc-pVDZ aug-cc-pVTZ Stuttgart RLC ECP Stuttgart segmented RSC ECP lanl2dz dp+ECP lanl2dz+ECP Stuttgart 1997 RSC ECP Other
Ab Initio Method RHF UHF ROHF All MPx(FC) RMP2(FC) UMP2(FC) MP2(FC) RMP4(FC) UMP4(FC) CAS(FC) CISD(FC) spw92 PBE PW91/PW91 All Correlated RMP2 B88P86 UMP2 PBE0 CCSD CCSD(T) CAS CISD CAS-CI TPSS SVWN5 BPW91 M05-2x BHandH B3LYP DFT
Ab Initio Keywords
Classical Method Monte Carlo Molecular Dynamics
Classical Method Keywords
