Author:
Zeiss G. D.,Whitehead M. A.
Abstract
Constrained configuration interaction (CI) wavefunctions (CVM-CI) were determined using the modified perturbation –iteration (MPI) method, two approximate versions of the MPI method, and the secant-parameterization method. The results of constrained CI calculations on CO using a 25 configuration wavefunction showed that the MPI method converged rapidly, and that the secant-parameterization method was computationally more economical.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献