|
|||||
|
|
New implementations of MRCI in semiempirical frameworks |
|
| Authors: | Yibo Lei Bingbing Suo Yusheng Dou Yubin Wang Zhenyi Wen |
| Institution: | 1. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, The College of Chemistry and Materials Science, Shaanxi Key Laboratory of Physico‐Inorganic Chemistry, Northwest University, Xi'an 710069, People's Republic of China;2. Institute of Modern Physics, Northwest University, Xi'an, Shaanxi, China;3. Institute of Computational Chemistry, Chongqing University of Post and Communication, Chongqing, China |
| Abstract: | Multireference configuration interaction with single and double excitations (MRCISD) as well as its analytic CI gradients has been implemented in the semiempirical framework. The hole‐particle symmetry and a mixed driven model for computing coupling coefficients have been used in the new code that allows us to perform MRCI and gradient calculations with higher efficiency and less storage requirements. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 |
| Keywords: | semiempirical methods multireference CI hole‐particle symmetry doubly contracted CI |