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gkf¸ß: ½ð±Ò+2 2014-06-26 22:53:07
IOp(8/11)
MO coefficient, orbital energy, and number of electrons test.
0 Default, same as 2 except for during BD iterations or BD=Read.
1 Just print a warning message.
2 Kill the job if any MO coefficients are greater than 1000.0 or the smallest difference between occupied and virtual orbital energies is less than 0.001. Also, kill a frozen-core job if there is significant core-valence mixing in the canonical orbitals.
00 Default, same as 10.
10 Suppress such a test (CPHF may still be done for such a case).
20 Kill the job if there is no corr. energy; e.g., if there is only 1 electron or 1 virtual spin-orbital.

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2Â¥2014-06-26 08:28:28
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2Â¥: Originally posted by ǹÏÂÓλê at 2014-06-26 08:28:28
IOp(8/11)
MO coefficient, orbital energy, and number of electrons test.
0 Default, same as 2 except for during BD iterations or BD=Read.
1 Just print a warning message.
2 Kill the job if any MO c ...

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3Â¥2014-06-26 08:58:19
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2Â¥: Originally posted by ǹÏÂÓλê at 2014-06-26 08:28:28
IOp(8/11)
MO coefficient, orbital energy, and number of electrons test.
0 Default, same as 2 except for during BD iterations or BD=Read.
1 Just print a warning message.
2 Kill the job if any MO c ...

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4Â¥2014-06-26 09:02:56
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4Â¥: Originally posted by ÎíϪ֮÷È at 2014-06-26 09:02:56
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5Â¥2014-06-26 09:25:28
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5Â¥: Originally posted by ǹÏÂÓλê at 2014-06-26 09:25:28
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6Â¥2014-06-26 09:35:27
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7Â¥2014-06-26 14:35:49
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7Â¥: Originally posted by zhou2009 at 2014-06-26 14:35:49
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Def2-TZVPPD
8Â¥2014-06-26 14:42:58
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gkf¸ß: ½ð±Ò+2 2014-06-26 22:53:15
Def2-tzvppdÊÇØÍÊÆ»ù×飬½«ÄÚ²ãµç×Ó(core electrons)µÄ»ùº¯ÊýÓÃØÍÊÆÀ´´úÌæÒÔ¼õÉÙ»ùº¯ÊýµÄÊýÄ¿¡£ÄãµÄÎÊÌâ¿ÉÄÜÓë´ËÏà¹Ø¡£
9Â¥2014-06-26 17:25:40
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9Â¥: Originally posted by zhou2009 at 2014-06-26 17:25:40
Def2-tzvppdÊÇØÍÊÆ»ù×飬½«ÄÚ²ãµç×Ó(core electrons)µÄ»ùº¯ÊýÓÃØÍÊÆÀ´´úÌæÒÔ¼õÉÙ»ùº¯ÊýµÄÊýÄ¿¡£ÄãµÄÎÊÌâ¿ÉÄÜÓë´ËÏà¹Ø¡£

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