Znn3bq.jpeg
²é¿´: 1030  |  »Ø¸´: 7
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

chemofish

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ISPIN=2ʱPARCHGÎļþµÄ»æÍ¼

ÎÒÉèÖÃISPIN=2¼ÆËãµÃµ½Á˲»Í¬ÄÜ´øÊ±µÄPartial ChargeµÄPARCHGÎļþ. ÎÒÐèÒª·Ö±ðΪspin upºÍspin down»­Í¼,»¹ÊÇÖ±½ÓÓÃspin up + spin downµÄºÍ»æÍ¼? ÎÒ·¢ÏÖ¼ÆËãµÄlocal DOSµÄspin upºÍspin downÓкܴóµÄ²îÒì, ËùÒÔ»³ÒÉ»æÖÆ×ܺ͵ÄPARCHGͼ»áÕе½Éó¸åÈË»òÕß¶ÁÕßµÄÖÊÒÉ.

Ç벻ϧָ½Ì,лл!!
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjr

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
fegg7502(½ð±Ò+2,VIP+0):thank you very much! 8-2 17:57
chemofish(½ð±Ò+1,VIP+0):лл 8-2 21:14
chemofish(½ð±Ò+2,VIP+0):лл 8-2 21:15
µ±È»ÊÇÐèÒª·Ö±ðΪspin upºÍspin down»­Í¼
5Â¥2009-08-02 10:39:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

Áù198

½ð³æ (ÕýʽдÊÖ)

¡ï
chemofish(½ð±Ò+3):лл²ÎÓë
²»Ì«Àí½â§Ö÷µÄÒâ˼£¬Ê²Ã´½Ðspin up + spin downµÄºÍ»æÍ¼£¿£¿£¿
ÇîÀíÇóÕæÕæ¹á×ݺá½ÔÈëÓ½ÖÂÖª¸ñÎïÎﺬÃîÀí×Ü¿°Ñ°
3Â¥2009-08-02 08:20:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaoboy185

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
fegg7502(½ð±Ò+2,VIP+0):thank you very much! 8-2 17:57
chemofish(½ð±Ò+3,VIP+0):лл 8-2 21:14
ÆäʵÔõô×ö¶¼ÊÇ¿ÉÒԵģ¬¿´ÄãÒª·ÖÎöɶÁË  ÒªÊÇÏëÖªµÀ´ÅÐԵķÖÎöµ±È»Òª·Ö¿ªÁË
ÒªÊǵ¥´¿µÄÏëÖªµÀÌåϵµÄµ¼µçÐÔ  ºÍÔÚÒ»ÆðÓ¦¸Ã¿ÉÒÔ
±ðÈËÓÐÕâô×öµÄ
6Â¥2009-08-02 14:56:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ztwang

Í­³æ (СÓÐÃûÆø)

¡ï
wuchenwf(½ð±Ò+1,VIP+0):лл»ØÌû½»Á÷ 8-12 21:25
ÒýÓûØÌû:
Originally posted by xiaoboy185 at 2009-8-2 14:56:
ÆäʵÔõô×ö¶¼ÊÇ¿ÉÒԵģ¬¿´ÄãÒª·ÖÎöɶÁË  ÒªÊÇÏëÖªµÀ´ÅÐԵķÖÎöµ±È»Òª·Ö¿ªÁË
ÒªÊǵ¥´¿µÄÏëÖªµÀÌåϵµÄµ¼µçÐÔ  ºÍÔÚÒ»ÆðÓ¦¸Ã¿ÉÒÔ
±ðÈËÓÐÕâô×öµÄ

ͬÒâ
8Â¥2009-08-07 14:20:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +14 Ò»ÑùYWY 2026-04-02 15/750 2026-04-08 22:40 by Öí»á·É
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬0703»¯Ñ§305·ÖÇóµ÷¼Á +20 ÑÏÎ÷Î÷Ï· 2026-04-06 26/1300 2026-04-08 22:12 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] 265Çóµ÷¼Á +3 ·ç˵ËýÔçÍüÁË 2026-04-07 3/150 2026-04-08 20:20 by ÄæË®³Ë·ç
[¿¼ÑÐ] 22408 266Çóµ÷¼Á +11 masss11222 2026-04-07 14/700 2026-04-08 11:06 by yulian1987
[¿¼ÑÐ] 298Çóµ÷¼Á +6 ¶¤¶£ß˶¬¹Ï 2026-04-07 8/400 2026-04-08 10:51 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] ¼ÆËã»ú11408 287 Çóµ÷¼Á +3 LiLe5 2026-04-07 3/150 2026-04-07 23:15 by shanqishi
[¿¼ÑÐ] 331Çóµ÷¼Á +5 ÕÅÔªÒ» 2026-04-07 6/300 2026-04-07 22:13 by hemengdong
[¿¼ÑÐ] ²ÄÁϹ¤³Ì310ר˶µ÷¼Á +14 ÀÌÀÌÎÒ¡­. 2026-04-04 15/750 2026-04-06 14:18 by lqwchd
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ²ÄÁϹ¤³Ì£¬³õÊÔ344Çóר˶µ÷¼Á +6 15933906766 2026-04-05 6/300 2026-04-06 13:21 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +16 ´ó²öС×Ó 2026-04-04 17/850 2026-04-06 07:58 by MOF_Catal
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +7 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 7/350 2026-04-05 17:18 by Hdyxbekcb
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 mcbbc 2026-04-04 3/150 2026-04-05 10:03 by barlinike
[¿¼ÑÐ] Äܶ¯µ÷¼Á326ר˶ +4 wan112233 2026-04-04 4/200 2026-04-04 22:47 by yu221
[¿¼ÑÐ] 334Çóµ÷¼Á +8 ÔøÑöÖ® 2026-04-03 8/400 2026-04-04 11:16 by w_xuqing
[¿¼ÑÐ] ±¾9Ò»Ö¾Ô¸2 0854µÍ·Öר˶286Çóµ÷¼Á +9 âÖÖ111 2026-04-04 9/450 2026-04-04 11:01 by tangruihua
[¿¼ÑÐ] 400·ÖÇóµ÷¼Á +3 ÞÏÞÎÇÒÄÓÍ· 2026-04-04 3/150 2026-04-04 08:41 by jp9609
[¿¼ÑÐ] 305Çóµ÷¼Á +3 77Qi 2026-04-03 3/150 2026-04-03 23:01 by qzxyhcsy
[¿¼ÑÐ] »úеר˶297 +3 Afksy 2026-04-03 3/150 2026-04-03 14:24 by 1753564080
[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-02 11/550 2026-04-02 20:16 by yulian1987
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û