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fanlitao20

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Defaulting to unpruned grid for atomic number  54.
Defaulting to unpruned grid for atomic number  54.
Defaulting to unpruned grid for atomic number  54.
Defaulting to unpruned grid for atomic number  54.
Defaulting to unpruned grid for atomic number  54.
Defaulting to unpruned grid for atomic number  54.
Defaulting to unpruned grid for atomic number  54.
Defaulting to unpruned grid for atomic number  54.
Spurious integrated density or basis function:
NE=  116 NElCor=    0 El error=5.80D+01 rel=5.00D-01 Tolerance=1.00D-03
Shell    12     absolute error=1.45D-04              Tolerance=1.20D-02
Shell    12       signed error=1.45D-04              Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /public1/Gauss09.A02/g09/l703.exe at Tue Oct 19 12:54:10 2010.
Job cpu time:  0 days  0 hours  3 minutes  7.4 seconds.
File lengths (MBytes):  RWF=     38 Int=      0 D2E=      0 Chk=      4 Scr=      1
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erylingjet

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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2Â¥2010-10-20 09:17:40
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fanlitao20

½ð³æ (ÕýʽдÊÖ)

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Originally posted by erylingjet at 2010-10-20 09:17:40:
ʲô»ù×é£¿Ã²ËÆ»ù×é²»ºÏÀí

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%Nproc=8
%chk=xe-be2-opt.chk
%mem=8000mb
#p opt b3lyp/gen freq optcyc=400 iop(5/13=1,5/14=1,2/16=1,7/28=1,8/11=1)

Xe(BeF3)2 C2 opt

0 1
Xe                 0.00000000    0.00000000    0.38232600
Be                 0.00000000    3.11016000   -0.46391800
F                 -0.63095100    4.37592500   -0.35221900
F                  1.10109700    2.37810500   -1.04955200
F                 -0.81552700    1.91211700    0.46097800
F                 -1.10109700   -2.37810500   -1.04955200
F                  0.81552700   -1.91211700    0.46097800
F                  0.63095100   -4.37592500   -0.35221900
Be                 0.00000000   -3.11016000   -0.46391800

Be F 0
6-311++g**
****
Xe 0
SDDALL
****

Xe 0
SDDALL


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3Â¥2010-10-20 14:36:30
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lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

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erylingjet(½ð±Ò+1):¸Ðл½»Á÷ 2010-10-20 18:48:01
Try for example: guess=INDO
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4Â¥2010-10-20 14:40:26
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lihb734

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erylingjet(½ð±Ò+3):¸Ðл½»Á÷ 2010-10-20 18:48:07
Inaccurate quadrature in CalDSu
(i) This is often due to a failure in determining the guess wave function (in link 401). The default guess in G03 is the Harris functional. This can be changed to the default in G98 using "Guess=Indo".
(ii) This often occurs when using "Bq" atoms and the "Gen" basis set keyword since there are no integration grid points on the ghost atoms and so the basis functions on the ghost atoms are poorly integrated. Potential solutions:
1. Add "Guess=INDO" to command line.
2. Define the ghost atoms indicating what atom they replace (i.e., C-Bq, H-Bq, ...). This option also has the advantage that you do not have to use the "gen" keyword because the program knows to assign, for example, the C aug-cc-pvtz basis set to a Bq center labeled with C-Bq.
3. Do the counterpoise calculation using the keyword, which does #2 by default. This should not use more disk space than the calculation performed doing the individual steps by hand.
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5Â¥2010-10-20 14:51:35
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recoli

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erylingjet(½ð±Ò+1):¸Ðл½»Á÷ 2010-10-20 18:48:12
ÊDz»ÊÇÍü¼Çдgenecp»òÕßpseudo=readÁË£¿
6Â¥2010-10-20 15:00:01
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fanlitao20

½ð³æ (ÕýʽдÊÖ)

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7Â¥2010-10-20 16:24:31
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lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

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ÒýÓûØÌû:
Originally posted by recoli at 2010-10-20 15:00:01:
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8Â¥2010-10-20 16:51:51
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erylingjet

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by fanlitao20 at 2010-10-20 14:36:30:


(5/13=1,5/14=1,2/16=1,7/28=1,8/11=1)

Xe(BeF3)2 C2 opt

0 1
Xe                 0.00000 ...

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iop(5/13=1,5/14=1,2/16=1,7/28=1,8/11=1)
9Â¥2010-10-20 18:47:39
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recoli

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