AuxBasisSet= def2-SVP/C, def2-TZVP/C, def2-TZVPP/C, def2-QZVPP/C, cc-pVnZ/C, aug-cc-pVnZ/C (n=D,T,Q,5,6) 以上关键词适用于MP2和耦合簇方法的电子相关能计算。 AuxBasisSet= def2/JK, cc-pVnZ/JK, aug-cc-pVnZ/JK (n=T,Q,5) 适用于HF和杂化泛函的Coulomb积分和交换积分 ...
Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin: Spin-Orbit,Spin-Spin,Magnetic field MRCI Yang Guo : DLPNONEVPT2, CIM, IAO-localization Andreas Hansen: Spin unrestricted coupled pair/coupled cluster methods Lee Huntington: MR-EOM, pCC Robert Izsak: Overlap fitted RIJCOSX, COSX-SCS-MP3,...
AuxBasisSet= def2-SVP/C, def2-TZVP/C, def2-TZVPP/C, def2-QZVPP/C, cc-pVnZ/C, aug-cc-pVnZ/C (n=D,T,Q,5,6) 以上关键词适用于MP2和耦合簇方法的电子相关能计算。 AuxBasisSet= def2/JK, cc-pVnZ/JK, aug-cc-pVnZ/JK (n=T,Q,5) 适用于HF和杂化泛函的Coulomb积分和交换积分 ...