[molpro-user] threshhold value

Peterson, Kirk kipeters at wsu.edu
Wed May 1 16:52:12 BST 2013

Dear Diwaker,

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


 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

yours sincerely
Research Scholar
School of Basic sciences
Indian Institute of technology Mandi(H.P)
Email Id-:
diwakerphysics at gmail.com<mailto:diwakerphysics at gmail.com>
diwakerphysics at yahoo.in<mailto:diwakerphysics at yahoo.in>

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