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lei0736(½ð±Ò+3,VIP+0):лл 5-5 08:37
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Originally posted by loovfnd at 2009-5-4 10:49:
scf=tight  ²»ÓÃдҲÐаɣ¡

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[ Last edited by hairan on 2009-5-4 at 20:00 ]
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11Â¥2009-05-04 19:57:16
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neweroica

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lei0736(½ð±Ò+4,VIP+0):лл 5-5 08:38
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Originally posted by hairan at 2009-5-4 19:57:


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¶ÔÓÚ¹ìµÀ²¼¾Ö·ÖÎöÖ®ÀàµÄ£¬Ä¬ÈÏÊÕÁ²±ê×¼ÍêȫûÎÊÌ⣺¡°The default for this case is sufficient for 0.1 kcal
mole-1 accuracy in the SCF energy and 3 decimal places in the density matrix-sufficient
for population analysis, electrostatic potential derived charges, and the like.¡±

DFTºÍHFµÄµ¥µã¼ÆËãÖ»ÓÐÔÚʹÓÃÃÖÉ¢»ù×éʱ²Å±ØÐë¼Ó£¬·ñÔòÒ»°ã¿ÉÒÔ²»¼Ó£º¡°SCF and DFT single point energy calculations involving basis sets which include diffuse
functions should always use the SCF=Tight keyword to request tight SCF
convergence criteria.
¡±
Simpler, stronger, more tolerant
12Â¥2009-05-04 20:59:34
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