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Density matrix is not changing but DIIS error= 1.20D-06 CofLast= 4.45D-01.
The SCF is confused.
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Originally posted by yflchx at 2009-9-17 09:47:
ÓÃSCF=QC¿ÉÒÔ±ÜÃâ¡°The SCF is confused¡±´íÎó£¬ÒòΪÕâÖÖ´íÎó½ö½ö³öÏÖÔÚDIIS¼ÆËã¹ý³ÌÖС£¿¼Âǵ½QC·½·¨±È½ÏºÄ·Ñ¼ÆËãʱ¼ä£¬¿ÉÒÔ²ÉÓÃSCF=(XQC,MAXCONVENTIONALCYCLES=N)¡£NҪȡһ¸öºÏÀíµÄÊýÖµ£¬ÔÚDIIS·½·¨³öÏÖ´íÎóÖ® ...

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yjcmwgk(½ð±Ò+2,VIP+0): 9-17 10:58
ÓÃSCF=QC¿ÉÒÔ±ÜÃâ¡°The SCF is confused¡±´íÎó£¬ÒòΪÕâÖÖ´íÎó½ö½ö³öÏÖÔÚDIIS¼ÆËã¹ý³ÌÖС£¿¼Âǵ½QC·½·¨±È½ÏºÄ·Ñ¼ÆËãʱ¼ä£¬¿ÉÒÔ²ÉÓÃSCF=(XQC,MAXCONVENTIONALCYCLES=N)¡£NҪȡһ¸öºÏÀíµÄÊýÖµ£¬ÔÚDIIS·½·¨³öÏÖ´íÎóÖ®Ç°Ìø×ªÎªQC·½·¨¼ÆËã¡£ÓÃ#P´òÓ¡³öÀ´DIISµü´úµÄ¾ßÌåÐÅÏ¢¾Í¿ÉÒÔÈ·¶¨ºÏÀíµÄNÖµ¡£
3Â¥2009-09-17 09:47:10
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yjcmwgk(½ð±Ò+2,VIP+0):°ßÖñÆÀ·Ö£¬»¶Ó­³£À´ 9-22 18:56
scf=(xqc,maxconventionalcycles=N) ÆäÖеÄNÄãÈ¡µÄ¶àÉÙ£¿
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Originally posted by fish2282 at 2009-9-22 11:07:




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6Â¥2009-09-22 15:12:47
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