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niuwenyu86

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[½»Á÷] ¡¾ÇóÖú¡¿¸ß˹³ö´íÇóÖú

Çë½Ì¸÷λ¸ßÊÖ£¬ÎÒÓøß˹ÓÅ»¯½á¹¹£¬³öÏÖ´íÎó£¬Êä³öÎļþ´íÎóΪ£ºDensity matrix is not changing but DIIS error= 3.67D-02 CofLast= 0.00D+00.
The SCF is confused.
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zln1987

ľ³æ (ÕýʽдÊÖ)

niuwenyu86(½ð±Ò+1): 2010-10-03 10:01:21
Solution: Problem with DIIS. Turn it off completely, e.g. using SCF=qc, or partly by using SCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used (see SCF keyword).
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2Â¥2010-09-27 10:23:02
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erylingjet

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

niuwenyu86(½ð±Ò+1): 2010-10-03 10:01:55
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