[molpro-user] WARNING: exit with wrong ci vector!!
lijun830416 at 163.com
Wed Feb 29 18:04:10 GMT 2012
When I used aVQZ in my SA-CAS(15e, 10o) calculations, the following warning occurred :
WARNING: exit with wrong ci vector!!
And then some calculations were successfully done, some failed with errors as:
NON-ZERO P-SPACE GRADIENT
While, these messages were never sent if aVTZ basis set was used. Then my question is:
1) What is necessary to avoid this?
2) For successful calculations with the "WARNING: exit with wrong ci vector!!", are the results reliable, or what is the criterion to verify its reliablity?
I just used the following input:
Thanks in advance!
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