Combined complete active space configuration interaction and perturbation theory applied to conformational energy prototypes: Rotation and inversion barriers

SS Ray, US Mahapatra, RK Chaudhuri… - Computational and …, 2017 - Elsevier
A second-order multireference perturbation theory, termed as IVO-SSMRPT which allows
the use of CASCI reference wave functions with improved virtual orbitals (IVO) for capturing …
被引用次数：4 相关文章

Combined complete active space configuration interaction and perturbation theory applied to conformational energy prototypes: Rotation and inversion barriers

S Sinha Ray, US Mahapatra, RK Chaudhuri… - 2017 - prints.iiap.res.in
A second-order multireference perturbation theory, termed as IVO-SSMRPT which allows
the use of CASCI reference wave functions with improved virtual orbitals (IVO) for capturing …