%0 Journal Article %1 hlwoodcock:Kongsted2002 %A Kongsted, J. %A Osted, A. %A Mikkelsen, K. V. %A Christiansen, O. %D 2002 %J MOLECULAR PHYSICS %K bibtex-import %N 11 %P 1813--1828 %T The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories %V 100 %X 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.

@article{hlwoodcock:Kongsted2002, abstract = {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.}, added-at = {2006-06-16T05:03:46.000+0200}, author = {Kongsted, J. and Osted, A. and Mikkelsen, K. V. and Christiansen, O.}, biburl = {https://www.bibsonomy.org/bibtex/28688072106240fa79c7cb5aca34a7793/hlwoodcock}, citeulike-article-id = {569832}, interhash = {84d86057da25f57f6881e20a0d93a4f3}, intrahash = {8688072106240fa79c7cb5aca34a7793}, journal = {MOLECULAR PHYSICS}, keywords = {bibtex-import}, number = 11, pages = {1813--1828}, priority = {2}, timestamp = {2006-06-16T05:03:46.000+0200}, title = {The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories}, volume = 100, year = 2002 }