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[ÇóÖú] ÇóÖúG3large×Ô¶¨Òå»ù×é ÒÑÓÐ1È˲ÎÓë

G3large»ù×飬ÎÄÕÂÖÐ˵ÁÐÔÚÒ»¸öÍøÕ¾Àhttp://chemistry.anl.gov/compmat/£¬µ«ÊÇÕâ¸öÍøÕ¾ÒѾ­·ÏÆú£¬ÕÒµ½Ò»¸öÌû×ÓÉÏÓÐG3large»ù×飬µ«ÊÇÎÒÓÃÕâ¸ö×Ô¶¨Òå»ù×éÖØ¸´²»ÁËÎÄÏ×µÄÊý¾Ý£¬Î¨Ò»²»È·¶¨µÄÊÇG3large»ù×éÕýÈ·Óë·ñ£¬ÓÐûÓдóÏÀ°ïæ¸æÖªÒ»ÏÂG3largeµÄ×Ô¶¨Òå»ù×飿²»Ê¤¸Ð¼¤£¡£¡£¡
This file contains the G3large basis set used in the MP2(full) calculation in G3 theory.

Reference: "Gaussian-3 theory for molecular energies of first- and second-row compound" L.A. Curtiss, K. Raghavachari, P.C. Redfern, V.Rassolov, and J. A. Pople, J. Chem. Phys.  109, 7764 (1998).

-H 0
S    3 1.00
  0.3386500000D+02  0.2549380000D-01
  0.5094790000D+01  0.1903730000D+00
  0.1158790000D+01  0.8521610000D+00
S    1 1.00
  0.3258400000D+00  0.1000000000D+01
S    1 1.00
  0.1027410000D+00  0.1000000000D+01
S    1 1.00
  0.3600000000D-01  0.1000000000D+01
P    1 1.00
  0.1500000000D+01  0.1000000000D+01
P    1 1.00
  0.3750000000D+00  0.1000000000D+01
****

-C 0
S    6 1.00
  0.4563240000D+04  0.1966650000D-02
  0.6820240000D+03  0.1523060000D-01
  0.1549730000D+03  0.7612690000D-01
  0.4445530000D+02  0.2608010000D+00
  0.1302900000D+02  0.6164620000D+00
  0.1827730000D+01  0.2210060000D+00
SP   3 1.00
  0.2096420000D+02  0.1146600000D+00  0.4024870000D-01
  0.4803310000D+01  0.9199990000D+00  0.2375940000D+00
  0.1459330000D+01 -0.3030680000D-02  0.8158540000D+00
SP   1 1.00
  0.4834560000D+00  0.1000000000D+01  0.1000000000D+01
SP   1 1.00
  0.1455850000D+00  0.1000000000D+01  0.1000000000D+01
SP   1 1.00
  0.4380000000D-01  0.1000000000D+01  0.1000000000D+01
D    1 1.00
  0.1252000000D+01  0.1000000000D+01
D    1 1.00
  0.3130000000D+00  0.1000000000D+01
F    1 1.00
  0.8000000000D+00  0.1000000000D+01
P   1 1.00
  0.16000000000000D+02  0.1000000000D+01  
D   1 1.00
  0.15000000000000D+02  0.1000000000D+01
****
-O 0
S    6 1.00
  0.8588500000D+04  0.1895150000D-02
  0.1297230000D+04  0.1438590000D-01
  0.2992960000D+03  0.7073200000D-01
  0.8737710000D+02  0.2400010000D+00
  0.2567890000D+02  0.5947970000D+00
  0.3740040000D+01  0.2808020000D+00
SP   3 1.00
  0.4211750000D+02  0.1138890000D+00  0.3651140000D-01
  0.9628370000D+01  0.9208110000D+00  0.2371530000D+00
  0.2853320000D+01 -0.3274470000D-02  0.8197020000D+00
SP   1 1.00
  0.9056610000D+00  0.1000000000D+01  0.1000000000D+01
SP   1 1.00
  0.2556110000D+00  0.1000000000D+01  0.1000000000D+01
SP   1 1.00
  0.8450000000D-01  0.1000000000D+01  0.1000000000D+01
D    1 1.00
  0.2584000000D+01  0.1000000000D+01
D    1 1.00
  0.6460000000D+00  0.1000000000D+01
F    1 1.00
  0.1400000000D+01  0.1000000000D+01
P   1 1.00
  0.27000000000000D+02  0.1000000000D+01  
D   1 1.00
  0.16000000000000D+02  0.1000000000D+01
****
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4Â¥: Originally posted by beefly at 2017-03-24 16:55:05
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sophia26

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2Â¥: Originally posted by beefly at 2017-03-23 17:50:10
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3Â¥: Originally posted by sophia26 at 2017-03-24 10:39:22
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