[molpro-user] selective use orbital as guess orbital and save detail in loop
fumingkai at iccas.ac.cn
Wed Sep 5 03:59:22 BST 2012
I am a new user of molpro. I am having troubles with doing CASSCF calculation loop。I want to calculate the CASSCF energy on different distance。when I use small basis，every point is OK. But when I use large basis，it is not convergent。So I use the small basis to calculate and then use the result as guess orbital to continue large one。Some point is OK. So I just want to determine the state of only one symmetry with large basis to see whether I include some closed state of same symmetry。Obviously，it‘s not good to the previous large-basis casscf。So when I do small-basis casscf，I still use states of all symmetry and try to use this orbital as guess orbital。The input is listed as follows：
It seem that the computer doesn't recognise i.How can I correct? And how to evalute my idea which try to check the state of only one symmetry is ok or not?
Any suggestions will be appreciated.
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