[molpro-user] BASIS LINEARLY DEPENDENT OR WRONG S

Merabti karim karim.merabti at u-psud.fr
Mon Dec 16 13:33:43 GMT 2013





	 

Dear molrpo users..

i want to calculate energy with HF at Molpro.2010, but i can't the
same error:
 
Eigenvalues of metric

         1-0.305E+02 0.373E-06
0.561E-06 0.604E-06 0.210E-05 0.526E-05 0.666E-05 0.677E-05

 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.

 ERROR EXIT
 CURRENT STACK:      MAIN


I can
do it with an older
version of molpro, but I want to
use 2010 with
what I worked the update of 'molpro.2010.nightly'


	thank you

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