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How to set the value of SHIFT to solve the SCF convergence problem

Patrick SK Pang
pangsiukwong@gmail.com

Dear all,

Can "$SCF SHIFT=.T. $END" make the virtual orbital energies shift to solve the SCF convergence problem? If yes, how can I set the shift value? I do the PCM job using 6-31++(d,p). I want to try different values to solve the SCF convergence problem.

Thanks!

Patrick

[ This message was edited on Sat Dec 19 '09 at 12:31pm by the author ]

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