Journal
MOLECULAR PHYSICS
Volume 100, Issue 11, Pages 1813-1828Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970110117106
Keywords
-
Ask authors/readers for more resources
This paper presents the coupled cluster/molecular mechanics (CC/MM) and self-consistent field/molecular mechanics (SCF/MM) approaches for wavefunctions, energies and response properties. Two physically different theories are derived, the mean-field and the direct-field interaction approaches, together with expressions for the optimization condition of both variational and non-variational wavefunctions and energies. Also derived are the linear response functions at the CC/MM and SCF/MM levels of theory, and the expressions are compared with the vacuum response functions.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available