Problem about casscf optimization

wangbw bingwuwang at vip.sina.com
Wed May 1 06:33:45 BST 2002


Dear MOLPRO users,

I want to run a casscf optimization using cc-pvtz basis set, but it got the error message:

 GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS

 Please try with segmented basis set
 CURRENT STACK:      MAIN

In the MOLPRO mannual, when using he general basis contraction, the ALASKA gradient program is the default. I add "GRADTYP=ALASKA" before the optg, it was still wrong. 

Did anybody experience this kind of problem or dissolve this error? Thanks.

Best regards,
WangBw 







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