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Rotational constants (GHZ):      0.0202481      0.0193734      0.0124244
Standard basis: VSTO-3G (5D, 7F)
There are   400 symmetry adapted basis functions of A   symmetry.
Integral buffers will be    262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
   400 basis functions,  1200 primitive gaussians,   400 cartesian basis functions
   240 alpha electrons      239 beta electrons
       nuclear repulsion energy      9684.0231026384 Hartrees.



Warning!  Cu atom  154 has 11 valence electrons but only   4 basis functions.
This is less than a minimal basis set!



NAtoms=  154 NActive=  154 NUniq=  154 SFac= 1.00D+00 NAtFMM=   60 Big=T
Simple Huckel Guess.
NBasis= 400 NMin= 405 so simple Huckel guess is impossible.
Error termination via Lnk1e in f:\g03\l401.exe at Sat Sep 04 20:41:25 2010.
Job cpu time:  0 days  0 hours  0 minutes 20.0 seconds.
File lengths (MBytes):  RWF=    440 Int=      0 D2E=      0 Chk=      1 Scr=      1

Ϊʲô»á³öÏÖbut only   4 basis functions.£¿ÔõÑù½â¾öÄØ £¿ µ±ÎÒÓÅ»¯ÆäËû¹ý¶É½ðÊôÈçCdʱ¾Í¿ÉÒÔÕý³£½øÐС£

[ Last edited by yjcmwgk on 2010-9-7 at 12:32 ]
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heyo_123

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x7511413(½ð±Ò+1): 2010-09-06 16:22:13
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Originally posted by heyo_123 at 2010-09-05 07:51:14:
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x7511413(½ð±Ò+1): 2010-09-06 16:22:18
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Originally posted by x7511413 at 2010-09-05 15:11:44:

ллÄúµÄ»Ø¸´£¡Äܲ»ÄܽâÊÍÒ»ÏÂÄØ£¿»òÕßÖ¸µ¼ÎÒ¸ÃÕÒʲô×ÊÁÏ¿´ÄØ£¿ ÄÇÇëÎÊ¿ÉÒÔËã ZnºÍ  Ni  Âð£¿

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Originally posted by x7511413 at 2010-09-05 15:11:44:

ллÄúµÄ»Ø¸´£¡Äܲ»ÄܽâÊÍÒ»ÏÂÄØ£¿»òÕßÖ¸µ¼ÎÒ¸ÃÕÒʲô×ÊÁÏ¿´ÄØ£¿ ÄÇÇëÎÊ¿ÉÒÔËã ZnºÍ  Ni  Âð£¿

beeflyר¼ÒÒѾ­¸øÄã½âÊÍÁË¡£Äã¿ÉÒÔϸöMOPAC2009
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tiechong

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x7511413

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Originally posted by heyo_123 at 2010-09-06 16:57:19:

beeflyר¼ÒÒѾ­¸øÄã½âÊÍÁË¡£Äã¿ÉÒÔϸöMOPAC2009

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  ÎÄÏ×ÌâĿΪ£ºCarbonyl-Ene Reactions Catalyzed by Bis(oxazoline) Copper (II) Complexes Proceed by a Facile Stepwise Mechanism: DFT and ONIOM (DFT:  PM3)
Studies

ËûÊÇÕâÑù×öµ½µÄ£ºThe ONIOM calculations were carried out with a slightly modified version of Gaussian98 developed by us which incorporates the semiempirical parameterization for transition metals (from ref. 11).  ÆäÖÐ ref.11 :Ϊ (a) Thiel, W.; Voityuk, A. A. Theor. Chim. Acta 1992, 81, 391 404. (b)
Thiel, W.; Voityuk, A. A. Theor. Chim. Acta 1996, 93, 315. (c)
HyperChem, Hypercube, Inc.: Gainesville, FL  Èýƪ²Î¿¼ÎÄÏס£

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8Â¥2010-09-07 07:34:55
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Originally posted by x7511413 at 2010-09-07 07:34:55:
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