Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory.
Sharma S, Knizia G, Guo S, Alavi A.
Sharma S, et al. Among authors: alavi a.
J Chem Theory Comput. 2017 Feb 14;13(2):488-498. doi: 10.1021/acs.jctc.6b00898. Epub 2017 Jan 31.
J Chem Theory Comput. 2017.
PMID: 28060507
The new methods are the second order variant of the recently proposed multireference linearized coupled cluster method (MRLCC) [ Sharma, S.; Alavi, A. J. Chem. Phys. 2015 , 143 , 102815 ] and of N-electron valence perturbation theory (NEVPT2), with expected accuraci …
The new methods are the second order variant of the recently proposed multireference linearized coupled cluster method (MRLCC) [ Sharma, S.; …