标题: 关于CASSCF优化锥形交叉点的问题 [打印本页] 作者Author: xiaoningli 时间: 2024-5-13 12:15 标题: 关于CASSCF优化锥形交叉点的问题 各位老师好，我最近投稿了一篇文章，分子体系优化了10个锥形交叉点，审稿人问了我这个问题，我不知道如何回答，恳请各位老师帮忙。以下是审稿意见：mentions10 MECIs, but the section "Calculation methods" does not describe anymethods to find them. Did they come up by chance during the dynamics (how do weknow they truly are minimum-energy then?) or were they determined by someoptimization method? (which method? How were these 10 located (rather than justone)? Is 10 the maximum number or could there be more?). p.3, line 54:"Similarly, CI_S1/S0 is located about 13 kcal/molhigher..." Which MECI is this? The naming does not follow the nomenclatureintroduced in the previous paragraph.“因为我是考虑了异构分子的两个isomer，分别是优化了4个和6个锥形交叉点，加起来是10个，我用的molpro中的casscf优化的，输入文件部分如下：{multiocc,55
closed,42
wf,98,1,0
state,3
CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1
CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-7,record=5101.1
CPMCSCF,GRAD,2.1,spin=0,accu=1.0d-7,record=5102.1
}