[molpro-user] threshhold value
kipeters at wsu.edu
Wed May 1 16:52:12 BST 2013
you might want to check your basis set and/or geometry since it appears you have many small eigenvalues. Either some bond lengths
are abnormally short (have you checked your units?) or you have some very diffuse functions in your basis.
On May 1, 2013, at 1:51 AM, diwaker kumar <diwakerphysics at gmail.com<mailto:diwakerphysics at gmail.com>> wrote:
Dear molrpo users..
i want to calculate reaction energy for some reaction at CCSD(T) level, but i am getting the following error at the output
Eigenvalues of metric
1 0.469E-08 0.871E-08 0.141E-07 0.215E-07 0.232E-07 0.283E-07 0.450E-07 0.612E-07
2 0.154E-05 0.423E-05 0.658E-05 0.912E-05 0.117E-04 0.185E-04 0.232E-04 0.248E-04
ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
The current threshold for the smallest tolerated eigenvalue of S is 1.0D-08
This threshold can be changed with GTHRESH,THROVL=value, but values smaller than 1.d-8
are normally not recommended and can cause numerical problems.
can any body suggest me how to get rid of it.. i choose different values but error remains the same
thanks in advance for kind suggestions and help
School of Basic sciences
Indian Institute of technology Mandi(H.P)
diwakerphysics at gmail.com<mailto:diwakerphysics at gmail.com>
diwakerphysics at yahoo.in<mailto:diwakerphysics at yahoo.in>
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