| ²é¿´: 3054 | »Ø¸´: 6 | ||||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | ||||
0502114073ľ³æ (ÕýʽдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿°ÑLANL2TZ(f)¼Óµ½»ìºÏ»ú×éÀïÃæ£¬Ôõô¼Ó£¿
|
|||
| ¸ß˹¼ÆË㣬ÎÒÏëÓûìºÏ»ú×飬°ÑLANL2TZ(f)ºÍ6-311+g(d)»ìºÏÆðÀ´Ë㣬µ«ÊÇLANL2TZ(f)²»ÖªµÀ¸ÃÔõô¼Ó½øÈ¥£¬¼Ó½øÈ¥ºóÐÎʽ¸ÃÊÇÔõôÑùµÄ£¿Çó½Ì¸÷λǰ±²¡£ |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
¾Ñé |
» ²ÂÄãϲ»¶
26Äê²ÄÁÏ/»¯Ñ§Ïà¹Ø×¨Òµ²©Ê¿Ñо¿ÉúÕÐÉú ÎÂÖÝ´óѧ»¯Ñ§Óë²ÄÁϹ¤³ÌѧԺ(26ÄêÇï¼¾Èëѧ)
ÒѾÓÐ0È˻ظ´
0703µ÷¼Á
ÒѾÓÐ2È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ162È˻ظ´
ÕÐÊÕ ²ÄÁÏ¡¢ÐÂÄÜÔ´¡¢Ò±½ð¡¢»¯¹¤¡¢»·¾³ µÈ¹¤¿ÆÀ࿼Éú
ÒѾÓÐ2È˻ظ´
2026Ä격ʿÑо¿ÉúÕÐÉú
ÒѾÓÐ1È˻ظ´
ÕÐÊÕ ÐÂÄÜÔ´¡¢Ò±½ð¡¢²ÄÁÏ¡¢»¯¹¤¡¢»·¾³ µÈ¹¤¿ÆÀ࿼Éú
ÒѾÓÐ0È˻ظ´
393Çóµ÷¼ÁÍÆ¼ö
ÒѾÓÐ1È˻ظ´
ÄÜÔ´»·¾³Ð²ÄÁÏÑо¿ÍÅ¶Ó ÕÐÊÕ ÐÂÄÜÔ´¡¢Ò±½ð¡¢²ÄÁÏ¡¢»¯¹¤¡¢»·¾³ µÈ¹¤¿ÆÀ࿼Éú
ÒѾÓÐ0È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
ÄÜÔ´»·¾³Ð²ÄÁÏÑо¿ÍÅ¶Ó ÕÐÊÕ ÐÂÄÜÔ´¡¢Ò±½ð¡¢²ÄÁÏ¡¢»¯¹¤¡¢»·¾³ µÈ¹¤¿ÆÀàÑо¿Éú
ÒѾÓÐ0È˻ظ´
Î人·ÄÖ¯´óѧ½ÌÓý²¿ÖصãʵÑéÊÒµ÷¼Á
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚLANL2DZ¼Óf¼«»¯º¯ÊýµÄÎÊÌâ
ÒѾÓÐ5È˻ظ´
ÇóÎÊÒ»°ãÓÅ»¯Ð¡·Ö×ӽṹÓÃʲô·½·¨ºÍ»ú×é
ÒѾÓÐ10È˻ظ´
tjuZidan
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 4185.7
- É¢½ð: 5
- ºì»¨: 3
- Ìû×Ó: 110
- ÔÚÏß: 157.5Сʱ
- ³æºÅ: 981841
- ×¢²á: 2010-03-25
- ÐÔ±ð: GG
- רҵ: ¸ß·Ö×Ó²ÄÁϽṹÓëÐÔÄÜ
¡ï ¡ï ¡ï
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
|
#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
¶¬ÌìÀïµÄ½¾Ñô
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 12 (СѧÉú)
- ½ð±Ò: 7179.7
- É¢½ð: 10
- Ìû×Ó: 387
- ÔÚÏß: 318Сʱ
- ³æºÅ: 439463
- ×¢²á: 2007-10-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
0502114073(½ð±Ò+1):лл²ÎÓë
0502114073(½ð±Ò+3): 2010-08-31 11:25:58
0502114073(½ð±Ò+1):лл²ÎÓë
0502114073(½ð±Ò+3): 2010-08-31 11:25:58
|
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
ZJboy
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 34 (СѧÉú)
- ½ð±Ò: 5707.3
- É¢½ð: 92
- ºì»¨: 8
- Ìû×Ó: 1315
- ÔÚÏß: 332.8Сʱ
- ³æºÅ: 430962
- ×¢²á: 2007-08-11
- ÐÔ±ð: GG
- רҵ: Åäλ»¯Ñ§
6Â¥2014-06-12 08:12:23
tjuZidan
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 4185.7
- É¢½ð: 5
- ºì»¨: 3
- Ìû×Ó: 110
- ÔÚÏß: 157.5Сʱ
- ³æºÅ: 981841
- ×¢²á: 2010-03-25
- ÐÔ±ð: GG
- רҵ: ¸ß·Ö×Ó²ÄÁϽṹÓëÐÔÄÜ
|
https://bse.pnl.gov/bse/portal ºÃ¾Ã²»ÓÃgaussianÁË£¬²»ÖªµÀ»Ø´ðµÄ¶Ô²»¶Ô£¬ÔÚÕâÀï²éµ½Lanl2lTz(f)»ù×éÖ»Ö§³Ö¹ý¶É½ðÊô£¬Äã×Ô¼ºÕÒÕÒÄܼӵ½fµÄ»ù×é°É |

7Â¥2014-06-12 16:51:19














»Ø¸´´ËÂ¥
10