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？
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