新的半经验框架中的 MRCI 实现。

New implementations of MRCI in semiempirical frameworks.

机构信息

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.

出版信息

J Comput Chem. 2010 Jun;31(8):1752-8. doi: 10.1002/jcc.21464.

DOI:10.1002/jcc.21464

PMID:20087898

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.

摘要

多参考组态相互作用（MRCISD）与单激发和双激发（MRCISD）以及其解析 CI 梯度已在半经验框架中实现。新代码中使用了空穴-粒子对称性和混合驱动模型来计算耦合系数，这使得我们能够以更高的效率和更少的存储需求进行 MRCI 和梯度计算。