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0502114073(½ð±Ò+1):лл²ÎÓë
0502114073(½ð±Ò+3): 2010-08-31 11:25:58
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0502114073(½ð±Ò+3): 2010-08-31 11:25:58
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N 0 6-311+g(d) **** Pt 0 Lanl2dz **** Pt 0 f 1 1.00 1.0500000 1.0000000 **** Pt 0 Lanl2dz ÒÔÉÏN²ÉÓÃÈ«µç×Ó»ù×飬Pt²ÉÓÃLANL2TZ(f)£¬f¼«»¯Òò×ÓÊÇ1.05£¬¼«»¯Òò×ÓÐë²éÎÄÏ× |
2Â¥2010-08-31 10:04:03
tjuZidan
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0502114073(½ð±Ò+1):лл²ÎÓë
0502114073(½ð±Ò+5): 2010-08-31 11:25:40
heyo_123(½ð±Ò+2):¹ÄÀø½»Á÷£¡£¡£¡ 2010-08-31 11:26:03
0502114073(½ð±Ò+1):лл²ÎÓë
0502114073(½ð±Ò+5): 2010-08-31 11:25:40
heyo_123(½ð±Ò+2):¹ÄÀø½»Á÷£¡£¡£¡ 2010-08-31 11:26:03
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#p method/genecp //±íʾʹÓûìºÏ»ù×飬´Ó·Ö×Ó˵Ã÷ºó¶ÁÈ¡ [No Title] 1 1 geom H C N O 0 6-311+g(d) **** //ÒÔËĸö(*)ºÅ¸ô¿ª,Çø±ð²»Í¬»ù×é Pd 0 //ÒÔPdΪÀý S 3 1.00 2.7870000 -1.6102393 1.9650000 1.8489842 0.6243000 0.6037492 S 4 1.00 2.7870000 1.3540775 1.9650000 -1.6780848 0.6243000 -0.8559381 0.1496000 1.0200299 S 1 1.00 0.0436000 1.0000000 P 3 1.00 5.9990000 -0.1034910 1.4430000 0.7456952 0.5264000 0.3656494 P 2 1.00 0.7368000 0.0763285 0.0899000 0.9740065 P 1 1.00 0.0262000 1.0000000 D 3 1.00 6.0910000 0.0376146 1.7190000 0.5200479 0.6056000 0.5706071 D 1 1.00 0.1883000 1.0000000 F 1 1.00 //ÕâÀïÊÇ+f 1.4720000 1.0000000 **** PD 0 PD-ECP 3 28 f potential 5 0 598.3336444 -0.0563177 1 162.4298290 -20.1288036 2 51.5714771 -105.8197923 2 16.4888260 -42.5733345 2 5.8287656 -3.6165086 s-f potential 5 0 73.3806304 3.0003651 1 14.7550438 32.4350093 2 17.8350204 459.0830383 2 12.7111477 -868.0629029 2 9.3292063 514.4726098 p-f potential 5 0 55.6689877 4.9593099 1 64.2337771 21.1711029 2 17.6254952 605.0560092 2 11.9058155 -726.9641846 2 8.5100832 396.3274883 d-f potential 5 0 49.9994728 3.0508745 1 39.7477547 22.2506580 2 11.4321366 674.8357698 2 9.1790080 -1040.8554048 2 7.5624429 505.9375147 //µ½ÕâÀïÈç¹û»¹ÓÐʲôÐèҪעÒ⣬ÄǾÍÊÇlinuxÏÂÐèÒªµÄ¿ÕÓàÁ½ÐÐ ÈçÉÏ [ Last edited by tjuZidan on 2010-9-1 at 13:43 ] |

3Â¥2010-08-31 10:04:50
erylingjet
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
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- Ìû×Ó: 2248
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4Â¥2010-08-31 16:34:08
ustc
½ð³æ (ÖøÃûдÊÖ)
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5Â¥2010-09-01 11:37:11
ZJboy
ľ³æ (ÖøÃûдÊÖ)
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- Ìû×Ó: 1315
- ÔÚÏß: 332.8Сʱ
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- ×¢²á: 2007-08-11
- ÐÔ±ð: GG
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6Â¥2014-06-12 08:12:23
tjuZidan
ľ³æ (СÓÐÃûÆø)
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- É¢½ð: 5
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- Ìû×Ó: 110
- ÔÚÏß: 157.5Сʱ
- ³æºÅ: 981841
- ×¢²á: 2010-03-25
- ÐÔ±ð: GG
- רҵ: ¸ß·Ö×Ó²ÄÁϽṹÓëÐÔÄÜ
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7Â¥2014-06-12 16:51:19














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