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Сºì¶¹(½ð±Ò+6): лл 2011-11-29 10:28:52
ldzh0531(½ð±Ò+2): ÕâЩ¶¼ÊÇÔÚÄIJéµÄ 2011-11-29 11:40:08
Сºì¶¹(½ð±Ò+6): лл 2011-11-29 10:28:52
ldzh0531(½ð±Ò+2): ÕâЩ¶¼ÊÇÔÚÄIJéµÄ 2011-11-29 11:40:08
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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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Сºì¶¹(½ð±Ò+3): лл 2011-11-29 10:28:41
ldzh0531(½ð±Ò+1): 2011-11-29 11:37:41
Сºì¶¹(½ð±Ò+3): лл 2011-11-29 10:28:41
ldzh0531(½ð±Ò+1): 2011-11-29 11:37:41
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2Â¥2011-11-28 19:48:19
ldzh0531
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4Â¥2011-11-29 11:39:28














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