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Chemistry版 - 量化疑问
相关主题
能否稍微修改一下CCSD的代码来计算我的这个问题?Gaussian 09 and GaussView 5 released
paper help看看院士是怎么在JPCB骂人的
paper help用Gaussian计算Coriolis
paper help-thanks a lot!关于高斯计算平衡常数的问题求助
求论文博士后找了半年也没有找到,牛人能帮下吗?
Please help me with this paper. Thanks a lot!用Gaussian做CASSCF 一问
Please help me with this damn paper. Thanks!有人用高斯算过NMR么?
Please help me with this damn paper. Thanks!用什么软件计算分子的长度?
相关话题的讨论汇总
话题: mo话题: matrix话题: warning话题: overlap
进入Chemistry版参与讨论
1 (共1页)
o****u
发帖数: 1299
1
用Gaussian做geometry optimization, 用的是CCSD/cc-
pVTZ,给了一个warning说:"the largest alpha MO
coefficient is 0.12919D+02"。请问这啥意思啊。为什么
大于12就会给warning呢?
l*l
发帖数: 149
2
看看这个
http://www.ccl.net/cgi-bin/ccl/message-new?2007+11+25+002+raw
"This is caused by collinearity in the overlap matrix. There are basis
functions that are too similar, and when the overlap matrix is diagonalized
there a re eigenvalues that are too close to being zero, and this leads to
large values when the inverse square roots are taken of the eigenvalues in
the process of computing the necessary S**(-1/2) matrix, which is then used
in computing the MO's in the original non-orthogonal basis

【在 o****u 的大作中提到】
: 用Gaussian做geometry optimization, 用的是CCSD/cc-
: pVTZ,给了一个warning说:"the largest alpha MO
: coefficient is 0.12919D+02"。请问这啥意思啊。为什么
: 大于12就会给warning呢?

1 (共1页)
进入Chemistry版参与讨论
相关主题
用什么软件计算分子的长度?求论文
paper help (links included)Please help me with this paper. Thanks a lot!
有没有用高斯软件的牛人啊?Please help me with this damn paper. Thanks!
计算化学求助Please help me with this damn paper. Thanks!
能否稍微修改一下CCSD的代码来计算我的这个问题?Gaussian 09 and GaussView 5 released
paper help看看院士是怎么在JPCB骂人的
paper help用Gaussian计算Coriolis
paper help-thanks a lot!关于高斯计算平衡常数的问题求助
相关话题的讨论汇总
话题: mo话题: matrix话题: warning话题: overlap