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Re: tight SCF

sanya
sanya@photonics.ru


It is necessary anyway, regardless of the program. Set $SCF NCONV=6 or higher. Default is 5 (see Manual).

On Thu Jun 16 '11 1:12pm, Masoud Nahali wrote
---------------------------------------------
>Dear Firefly Users

>In some quantum chemistry software it is necessary to do a tight SCF calculation where diffuse functions are involved. A tight SCF helps to get convergence easily in the case. Let me know that is it necessary to do so by Firefly or not ? I appreciate your reply about the issue in advance.

>                                    Best Wishes

>                                      Masoud


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