[molpro-user] some questions about "file,2,name.wfu"
fumingkai at iccas.ac.cn
Sun Oct 21 13:43:40 BST 2012
I am a new user of molpro. I have a question with CASSCF calculation loop。For example,every point before "2" runs successful,and I want to change the input to see whether 2.1 is ok.Is there a method that helps me not to calculate the points before 2.
I have seen the command "file,2,name.wfu".I don't know how to use it .I just write it at top of input file without any other change only finding that it still calculates the points before 2, and even some points before 2 can't pass the casscf process.
what the right way to achieve that goal ?Any suggestion will be appreciated.
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