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sophy_06

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[½»Á÷] ¡¾ÇóÖú¡¿ÓÅ»¯ïçϵ½ðÊôTbÁùÅäλºÍ°ËÅäλ»¯ºÏÎﱨ´í

ÓÅ»¯ïçϵ½ðÊôTbÁùÅäλºÍ°ËÅäλ»¯ºÏÎÓÃ# opt b3lyp/gen pseudo=read scf=xqc »òscf=qc,TbÓÃmwb28,ÅäºÏÎïÓÃ3-21g,¸½Éϱ¨´íÐÅÏ¢£¬ÀÍ·³¸ßÊÖÖ¸µã£¡

Linear equations converged to 1.837D-09 1.837D-08 after    57 iterations.
Erroneous write. Write -1 instead of 240.
fd = 5
orig len = 240 left = 240
g_write
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mchen10

½ð³æ (ÕýʽдÊÖ)


sophy_06(½ð±Ò+1): 2010-12-15 14:09:45
run out of scratch ..?
2Â¥2010-12-15 12:38:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sophy_06

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by mchen10 at 2010-12-15 12:38:32:
run out of scratch ..?

ÎÒ²»Ì«Çå³þ°¡
3Â¥2010-12-15 14:10:09
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