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niuwenyu86

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ÓÅ»¯½á¹¹³ö´í£¬´íÎóÌáʾΪ£ºDensity matrix is not changing but DIIS error= 3.13D-02 CofLast= 0.00D+00.
The SCF is confused.
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4010808

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niuwenyu86(½ð±Ò+1): 2010-12-20 17:33:37
ÒýÓûØÌû:
Originally posted by niuwenyu86 at 2010-12-20 15:38:22:
ÓÅ»¯½á¹¹³ö´í£¬´íÎóÌáʾΪ£ºDensity matrix is not changing but DIIS error= 3.13D-02 CofLast= 0.00D+00.
The SCF is confused.
Çë¸÷λ¸ßÊÖ²»Áߴͽ̣¬Ð»Ð»ÁË

scf=dsymm
3Â¥2010-12-20 16:07:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð
niuwenyu86(½ð±Ò+1): 2010-12-20 17:33:32
scf=xqcÊÔÊÔ£¬²»ÐоÍÓÃscf=qc
2Â¥2010-12-20 15:50:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tianlihuaÌï

гæ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by ¶¬ÌìÀïµÄ½¾Ñô at 2010-12-20 15:50:00:
scf=xqcÊÔÊÔ£¬²»ÐоÍÓÃscf=qc

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