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crc152

Í­³æ (³õÈëÎÄ̳)

[ÇóÖú] ¸ß˹ÊäÈëÎļþÔËÐеÄʱºò±¨´í£¬ Unrecognized potential number 6 in GetPot

ÊäÈëÎļþÈçÏ£¬Çó¸ßÊÖÃǰïæ¿´¿´ÊÇʲôÎÊÌ⣺

# opt=maxcycle=100 b3lyp/genecp scrf=(solvent=water) geom=connectivity

Title Card Required

0 1
O                 -3.76500851    0.50600342    0.00000000
H                 -4.08546309    1.34680907    0.33459636
O                 -2.44500851    0.50600342    0.00000000
H                 -2.12455392   -0.33480164    0.33459782
I                  4.05473827    3.58964687    1.48907130
H                  2.42473827    3.58964687    1.48907130

1 2 1.0 3 1.0
2
3 4 1.0
4
5 6 1.0
6

I 0
CEP-31G
****

H O 0
6-31G
****

I 0
CEP-31G


Êä³öÎļþÀïÃæµÄ´íÎóÐÅÏ¢´ó¸ÅÕâÑù£º
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General basis read from cards:  (5D, 7F)
======================================================================================================
                                       Pseudopotential Parameters
======================================================================================================
  Center     Atomic      Valence      Angular      Power
  Number     Number     Electrons     Momentum     of R      Exponent        Coefficient   SO-Coeffient
======================================================================================================
Unrecognized potential number           6 in GetPot.
Error termination via Lnk1e in h:\gaussian09w\l301.exe at Sat Feb 18 21:34:20 2017.
Job cpu time:       0 days  0 hours  0 minutes  1.0 seconds.

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paramecium86

°æÖ÷ (ÖøÃûдÊÖ)

ÊäÈë»ù×éµÄµØ·½¸ñʽ²»¶Ô  ****ºÍ H O 0Ö®¼ä²»¸Ã¿ÕÒ»ÐÐ ¿ÕÁËÒ»Ðиß˹¾ÍÈÏΪҪ¶ÁÈ¡ØÍÊÆÁË ¶øÏÔÈ»ÇâºÍÑõ6-31»ù×é²»ÊÇØÍÊÆ ËùÒÔ±¨´í

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2Â¥2017-02-18 22:18:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

crc152

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by paramecium86 at 2017-02-18 22:18:47
ÊäÈë»ù×éµÄµØ·½¸ñʽ²»¶Ô  ****ºÍ H O 0Ö®¼ä²»¸Ã¿ÕÒ»ÐÐ ¿ÕÁËÒ»Ðиß˹¾ÍÈÏΪҪ¶ÁÈ¡ØÍÊÆÁË ¶øÏÔÈ»ÇâºÍÑõ6-31»ù×é²»ÊÇØÍÊÆ ËùÒÔ±¨´í

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3Â¥2017-02-18 22:23:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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