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mchen10

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lei0736(½ð±Ò+3,VIP+0):лл 2-28 11:40
delete the line before "variable:"
add a line at the end

use
charge multi
0 2
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11Â¥2009-02-28 00:37:46
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caipingl

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lei0736(½ð±Ò+2,VIP+0):лл 2-28 11:40
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Originally posted by ZJboy at 2009-2-27 22:39:
-------------------------------------------------------
#p hf/6-31G(d) Opt IOP(5/13)=1 optcyc=200 fopt=z-matrix
-------------------------------------------------------
  QPERR --- A SYNTAX ERR ...

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ÃüÁîÐÐÓ¦¸ÃÊÇ£º#p hf/6-31G(d) Opt(MaxCycle=200)  IOP(5/13)=1  fopt=z-matrix
optcyc=nÊÇÒѾ­·ÏÆúÁ˵Ĺؼü´Ê£¬ÏÖÔÚ³ÌÐòÏàÓ¦µÄ¹Ø¼ü´ÊÊÇ Opt(MaxCycle=n)¡£
12Â¥2009-02-28 01:44:51
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ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by mchen10 at 2009-2-28 00:37:
delete the line before "variable:"
add a line at the end

use
charge multi
0 2

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13Â¥2009-02-28 11:26:19
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mchen10

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xuefei06(½ð±Ò+1,VIP+0):thanks£¡ 2-28 13:10
ÒýÓûØÌû:
Originally posted by ZJboy at 2009-2-27 23:35:
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(Enter /usr/local/g03/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
The combination of multiplicity 1 and    87 electrons is impossible.
Error termination via Lnk1e in /usr/loca ...

it tells. odd number of e- c't make a close shell
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14Â¥2009-02-28 12:26:17
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jiewei

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yuhuobuku(½ð±Ò+2,VIP+0):»¶Ó­²Î¼ÓÌÖÂÛ 2-28 19:02
ÄãµÄSÔ­×Ó²»ÐèÒªDºÍP  Ö±½ÓÈ¥µô¸ÄΪ 6-31G(d)  £» fopt=z-matrixҲȥµôÊÔÊÔ
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15Â¥2009-02-28 17:32:47
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ZJboy

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Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
End of file in ZSymb.
Error termination via Lnk1e in /usr/local/g03/l101.exe at Sun Mar  1 21:44:41 2009.
Job cpu time:  0 days  0 hours  0 minutes  3.5 seconds.
File lengths (MBytes):  RWF=     13 Int=      0 D2E=      0 Chk=     10 Scr=      1
~


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16Â¥2009-03-01 21:47:13
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ZJboy

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17Â¥2009-03-01 21:48:42
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loovfnd

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xuefei06(½ð±Ò+1,VIP+0):thanks£¡ 3-1 23:37
ÎÒÒ²¾õµÃÓ¦¸Ã°É°Ñ IOP(5/13)=1 ¸Ä³É IOP(5/13=1) ¡£variables:ºÍ
fopt=z-matrix²»Ð´Ò²¿ÉÒÔ£¬²»ÓÃÄÇô¸´ÔÓ¡£
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18Â¥2009-03-01 22:15:00
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ZJboy

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ÒýÓûØÌû:
Originally posted by loovfnd at 2009-3-1 22:15:
ÎÒÒ²¾õµÃÓ¦¸Ã°É°Ñ IOP(5/13)=1 ¸Ä³É IOP(5/13=1) ¡£variables:ºÍ
fopt=z-matrix²»Ð´Ò²¿ÉÒÔ£¬²»ÓÃÄÇô¸´ÔÓ¡£

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19Â¥2009-03-03 21:40:17
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ZJboy

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20Â¥2009-03-05 16:33:51
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