²é¿´: 2909  |  »Ø¸´: 23

helitrope

гæ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
7Â¥: Originally posted by 043114076 at 2011-11-04 16:15:06:
¸öÈËÈÏΪ, B97D ºÍ M062x

ÄúºÃ£¬·Ç³£¸ÐлÄúµÄ»Ø¸´£¡
»¹ÓиöСÎÊÌ⣬ÇëÎÊÄúÍÆ¼öµÄÕâÁ½ÖÖ·½·¨ÔÚG03ÖÐÄÜʵÏÖÂ𣿺ÃÏñºÜ¶à¿¼ÂÇÈõÏ໥×÷Óõķ½·¨¶¼ÊÇ×î½ü¼¸Äê²Å·¢Õ¹ÆðÀ´µÄ¡£
ÔÚsoberevaµÄÎÄÕÂÖÐÌáµ½MOPACÖеÄPM6-DH+ÕâÖÖ·½·¨£¬ËùÒÔÎÒ×¼±¸ÏÈÓÃMOPACÕâ¸öÈí¼þ×öÒ»×ö¡£
»¹ÓиöСÎÊÌâÇëÄú°ïÎÒ½â´ðһϣ¬Îҿɲ»¿ÉÒÔÖ»ÓÃMOPACÓÅ»¯½á¹¹£¬ÒòΪËûµÄPM6-DH+(ÔÚG03ÖÐÃ²ËÆ»¹Ã»ÓÐÕâÖÖ·½·¨)£¬È»ºóÔÙG-03ÖÐÓÃMP2µÈ·½·¨£¬»òÕßÄúÍÆ¼öµÄ·½·¨¼ÆËãÄÜÁ¿/Ï໥×÷ÓÃÄÜ£¿
ÔÙÒ»´Î·Ç³£¸ÐлÄúµÄ»Ø¸´£¡£¡
11Â¥2011-11-04 22:13:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

helitrope

гæ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÄÚÈÝÒÑɾ³ý
12Â¥2011-11-04 22:18:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

043114076

ľ³æ (ÕýʽдÊÖ)

¡ï
zhou2009(½ð±Ò+1): 2011-11-06 18:15:53
ÒýÓûØÌû:
11Â¥: Originally posted by helitrope at 2011-11-04 22:13:55:
ÄúºÃ£¬·Ç³£¸ÐлÄúµÄ»Ø¸´£¡
»¹ÓиöСÎÊÌ⣬ÇëÎÊÄúÍÆ¼öµÄÕâÁ½ÖÖ·½·¨ÔÚG03ÖÐÄÜʵÏÖÂ𣿺ÃÏñºÜ¶à¿¼ÂÇÈõÏ໥×÷Óõķ½·¨¶¼ÊÇ×î½ü¼¸Äê²Å·¢Õ¹ÆðÀ´µÄ¡£
ÔÚsoberevaµÄÎÄÕÂÖÐÌáµ½MOPACÖеÄPM6-DH+ÕâÖÖ·½·¨£¬ËùÒÔÎÒ×¼±¸ÏÈÓà ...

gaussian 09 ÖÐÒѾ­ÓÐÁË

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

13Â¥2011-11-05 11:57:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

helitrope

гæ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
13Â¥: Originally posted by 043114076 at 2011-11-05 11:57:30:
gaussian 09 ÖÐÒѾ­ÓÐÁË

¶÷£¬·Ç³£¸ÐлÄú£¡
14Â¥2011-11-05 12:27:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zmcommon

ľ³æ (СÓÐÃûÆø)

¡ï ¡ï
zhou2009(½ð±Ò+2): 2011-11-06 18:16:29
M06Ö»ÄÜÓÃG09Ë㣬03²»Ö§³ÖÕâ¸ö·½·¨£¬Èç¹ûÓÃ03µÄ»°¿ÉÒÔÊÔÊÔB3LYP£¬ÎÒËã¹ýÒ»¸ö´óÌåϵ£¬¶Ô±È¹ýM06ºÍB3LYP£¬ºÍʵÑéÖµ²»»á²îºÜ¶à£¬Á½¸ö¦Ð¶Ñ»ýÌåϵ£¬Ò»¸öÊÇM06µÄ½á¹ûºÃ£¬ÁíÍâÒ»¸öÊÇB3µÄºÃ¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

15Â¥2011-11-05 19:00:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yongleli

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
zhou2009(½ð±Ò+2): 2011-11-06 18:16:54
ÒýÓûØÌû:
15Â¥: Originally posted by zmcommon at 2011-11-05 19:00:28:
M06Ö»ÄÜÓÃG09Ë㣬03²»Ö§³ÖÕâ¸ö·½·¨£¬Èç¹ûÓÃ03µÄ»°¿ÉÒÔÊÔÊÔB3LYP£¬ÎÒËã¹ýÒ»¸ö´óÌåϵ£¬¶Ô±È¹ýM06ºÍB3LYP£¬ºÍʵÑéÖµ²»»á²îºÜ¶à£¬Á½¸ö¦Ð¶Ñ»ýÌåϵ£¬Ò»¸öÊÇM06µÄ½á¹ûºÃ£¬ÁíÍâÒ»¸öÊÇB3µÄºÃ¡£

GAMESSÀï±ßÕâЩ·ºº¯¶¼Ö§³Ö£¡²»ÒªÇ®¶ù£¡
¾ÍÊÇÂýÁ˵㣡²»¹ý×î½üºÃÏñÓÐGPU°æÁË£¡
Â¥Ö÷ÂòÒ»¿éGPU°É£¡

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

16Â¥2011-11-05 19:34:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

helitrope

гæ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
15Â¥: Originally posted by zmcommon at 2011-11-05 19:00:28:
M06Ö»ÄÜÓÃG09Ë㣬03²»Ö§³ÖÕâ¸ö·½·¨£¬Èç¹ûÓÃ03µÄ»°¿ÉÒÔÊÔÊÔB3LYP£¬ÎÒËã¹ýÒ»¸ö´óÌåϵ£¬¶Ô±È¹ýM06ºÍB3LYP£¬ºÍʵÑéÖµ²»»á²îºÜ¶à£¬Á½¸ö¦Ð¶Ñ»ýÌåϵ£¬Ò»¸öÊÇM06µÄ½á¹ûºÃ£¬ÁíÍâÒ»¸öÊÇB3µÄºÃ¡£

·Ç³£¸ÐлÄú·ÖÏíÄú±¦¹óµÄ¾­Ñ飡£¡
ÒòΪ֮ǰÁ˽⵽DFT·½·¨ÔÚ¼ÆËãÈõÏ໥×÷Ó÷½Ãæ´æÔÚȱÏÝ£¬ËùÒÔÏ£ÍûÄܹ»ÕÒµ½Ò»ÖÖºÏÊʵķ½·¨¡£
ÎÒµÄÌåϵÊǵ°°×-ÅäÌåÏ໥×÷ÓÃÌåϵ£¬ËüÃÇÖ®¼äÖ÷ÒªÊÇÊèË®Ï໥×÷Óá£
ºÇºÇ£¬·Ç³£¸ÐлÄú·ÖÏíÄúµÄ¾­Ñ飡
17Â¥2011-11-05 20:22:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

helitrope

гæ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
16Â¥: Originally posted by yongleli at 2011-11-05 19:34:22:
GAMESSÀï±ßÕâЩ·ºº¯¶¼Ö§³Ö£¡²»ÒªÇ®¶ù£¡
¾ÍÊÇÂýÁ˵㣡²»¹ý×î½üºÃÏñÓÐGPU°æÁË£¡
Â¥Ö÷ÂòÒ»¿éGPU°É£¡

ºÇºÇ£¬·Ç³£Ð»Ð»ÄúµÄ»Ø¸´£¡
Ôç¾ÍÌýÎÅGAMES´óÃûÁË£¬¿ÉÊÇͬʱ Ò²Ìý˵Õâ¸öÈí¼þºÜÄÑѧ£¬ËùÒÔһֱûÓÐÓÂÆøÈ¥ÅöËü¡£
18Â¥2011-11-05 20:25:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yongleli

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
zhou2009(½ð±Ò+2): 2011-11-13 13:55:51
ÒýÓûØÌû:
15Â¥: Originally posted by zmcommon at 2011-11-05 19:00:28:
M06Ö»ÄÜÓÃG09Ë㣬03²»Ö§³ÖÕâ¸ö·½·¨£¬Èç¹ûÓÃ03µÄ»°¿ÉÒÔÊÔÊÔB3LYP£¬ÎÒËã¹ýÒ»¸ö´óÌåϵ£¬¶Ô±È¹ýM06ºÍB3LYP£¬ºÍʵÑéÖµ²»»á²îºÜ¶à£¬Á½¸ö¦Ð¶Ñ»ýÌåϵ£¬Ò»¸öÊÇM06µÄ½á¹ûºÃ£¬ÁíÍâÒ»¸öÊÇB3µÄºÃ¡£

b3lypËãÈõÏ໥×÷ÓøúʵÑéÖµ½Ó½üÖ»ÓÐÒ»¸ö½âÊÍ£º

Îó²îÏàÏû¡£

Ô­ÀíÉÏÊÇûÈËÈÏ¿Éb3lypÄÜËãÈõÏ໥×÷ÓõÄ
19Â¥2011-11-10 13:42:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

daiyulan85

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
zhou2009(½ð±Ò+2): 2011-11-13 13:56:20
ÒýÓûØÌû:
19Â¥: Originally posted by yongleli at 2011-11-10 13:42:32:
b3lypËãÈõÏ໥×÷ÓøúʵÑéÖµ½Ó½üÖ»ÓÐÒ»¸ö½âÊÍ£º

Îó²îÏàÏû¡£

Ô­ÀíÉÏÊÇûÈËÈÏ¿Éb3lypÄÜËãÈõÏ໥×÷ÓõÄ

¿ÉÊÇÊÔÊÔb3lyp-dcp
¼ÆË㻯ѧ¹âÆ×
20Â¥2011-11-10 16:58:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ helitrope µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 265Çóµ÷¼Á +8 ÁºÁºÐ£Ð£ 2026-03-17 8/400 2026-03-20 14:40 by 27µÀ¿ÆÌØ
[¿¼²©] ÕÐÊÕ²©Ê¿1-2ÈË +3 QGZDSYS 2026-03-18 3/150 2026-03-20 11:58 by ßÉßÉßÉßɽÐ
[¿¼ÑÐ] 290Çóµ÷¼Á +4 ^O^Ø¿ 2026-03-19 4/200 2026-03-20 11:51 by ѧԱ8dgXkO
[¿¼ÑÐ] 307Çóµ÷¼Á +9 ÀäóÏ123 2026-03-17 9/450 2026-03-19 22:44 by ѧԱ8dgXkO
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á £¬Áù¼¶Òѹý£¬ÓпÆÑо­Àú +12 êØÎõÙâ 2026-03-15 12/600 2026-03-19 19:42 by maocaozhuxi
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 18889395102 2026-03-18 4/200 2026-03-19 16:13 by 30660438
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +3 xwt¡£ 2026-03-19 3/150 2026-03-19 11:22 by wãåÑôw
[¿¼ÑÐ] 0817µ÷¼Á +3 ûÓдð°¸_ 2026-03-14 3/150 2026-03-19 09:51 by Xu de nuo
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +3 ÉúÎ﹤³Ìµ÷¼Á 2026-03-17 7/350 2026-03-18 20:41 by Wangjingyue
[¿¼ÑÐ] 302Çóµ÷¼Á +10 ºôºôºô¡£¡£¡£¡£ 2026-03-17 10/500 2026-03-18 12:45 by Linda Hu
[¿¼ÑÐ] 312Çóµ÷¼Á +8 İå·Ï£ 2026-03-16 9/450 2026-03-18 12:39 by Linda Hu
[¿¼ÑÐ] 308Çóµ÷¼Á +4 ÊÇLupa°¡ 2026-03-16 4/200 2026-03-17 17:12 by ruiyingmiao
[¿¼²©] 26É격 +4 °Ë6°Ë68 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ä¿ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
[¿¼ÑÐ] [µ¼Ê¦ÍƼö]Î÷ÄϿƼ¼´óѧ¹ú·À/²ÄÁϵ¼Ê¦ÍƼö +3 ¼â½ÇСºÉ 2026-03-16 6/300 2026-03-16 23:21 by ¼â½ÇСºÉ
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] 304Çóµ÷¼Á +7 7712b 2026-03-13 7/350 2026-03-13 21:42 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û