±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1334  |  »Ø¸´: 9
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

fangyongxinxi

гæ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿·Ö̬ÃܶȿÉÒÔϸ»¯µ½Px,Py, Pz.Âð£¿

¼ÆËãÌåϵ̬ÃܶȵÄʱºò£¬
¿ÉÒÔ¿´µ½s p d ¹ìµÀ¶Ô̬ÃܶȵűÏ×
Çë½Ì£º
±ÈÈçP¹ìµÀ£¬¿ÉÒÔÖªµÀpx, py, pz·Ö±ðµÄ¹±Ï×Âð£¿
¿´µ½Ò»ÆªÎÄÕÂÉϱðÈËÓÐÌÖÂÛ
Èç¹ûÄÜ£¬Ê²Ã´Èí¼þÄÜ×ö£¿
лл
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

lfhuang

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
fangyongxinxi(½ð±Ò+3):лл²ÎÓë
zxzj05(½ð±Ò+1,VIP+0):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷ 1-12 21:05
ÇëÂ¥Ö÷×Ðϸѧϰ·Ö²¨Ì¬ÃܶȵĸÅÄ»ò¼ÆË㹫ʽ£©ºÍÈ˼ÒÎÄÕÂÄܹ»Çø·Ö²»Í¬p¹ìµÀµÄ¾ßÌå×ö·¨¡£
ÏȽøÊ¹ÒÛ²ÄÁϼÆË㣨https://aidme.nimte.ac.cn£©
2Â¥2010-01-10 21:30:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

happyjwx

ľ³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
qasd(½ð±Ò+1,VIP+0):xiexie~ 1-11 20:46
ÒýÓûØÌû:
Originally posted by fangyongxinxi at 2010-1-10 21:26:
¼ÆËãÌåϵ̬ÃܶȵÄʱºò£¬
¿ÉÒÔ¿´µ½s p d ¹ìµÀ¶Ô̬ÃܶȵűÏ×
Çë½Ì£º
±ÈÈçP¹ìµÀ£¬¿ÉÒÔÖªµÀpx, py, pz·Ö±ðµÄ¹±Ï×Âð£¿
¿´µ½Ò»ÆªÎÄÕÂÉϱðÈËÓÐÌÖÂÛ
Èç¹ûÄÜ£¬Ê²Ã´Èí¼þÄÜ×ö£¿
лл

ºÜ¶àÈí¼þ¶¼¿ÉÒÔ×öµÄ£¬±ÈÈçVASP£¬ADF, DMOL3
Ò»°ãÐÂһЩµÄÈí¼þ¶¼ÄÜËã
Ò¹°ë×·ÒäÍùÎô
3Â¥2010-01-11 09:08:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liluyan

Òø³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
qasd(½ð±Ò+1,VIP+0):xiexie~ 1-11 20:46
¿ÉÒÔ°¡,vaspËãµÄÓÃp4vasp¾Í¿ÉÒÔ,msµÄ»°Ð°汾Ҳ¿ÉÒÔ°Ñ
4Â¥2010-01-11 09:19:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

happyjwx

ľ³æ (СÓÐÃûÆø)

¡ï
zxzj05(½ð±Ò+1,VIP+0):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷ 1-12 21:05
ÒýÓûØÌû:
Originally posted by liluyan at 2010-1-11 09:19:
¿ÉÒÔ°¡,vaspËãµÄÓÃp4vasp¾Í¿ÉÒÔ,msµÄ»°Ð°汾Ҳ¿ÉÒÔ°Ñ

˵µÄû´í£¬²»¹ýÒªÌáÐÑÂ¥Ö÷ÉèÖúòÎÊý²Å¿ÉÒÔ£¬±ÈÈçÄǸöLORBITÖ®Àà¡£
Ò¹°ë×·ÒäÍùÎô
5Â¥2010-01-11 12:52:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ư²´ËÄ·½

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zxzj05(½ð±Ò+1,VIP+0):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷ 1-12 21:05
ÒýÓûØÌû:
Originally posted by happyjwx at 2010-1-11 09:08:



ºÜ¶àÈí¼þ¶¼¿ÉÒÔ×öµÄ£¬±ÈÈçVASP£¬ADF, DMOL3
Ò»°ãÐÂһЩµÄÈí¼þ¶¼ÄÜËã

MSÀïÃæ£¬DMOL3 ͼÐνçÃæ²»ÐУ¬Í¼ÐνçÃæÖ»Äܵõ½S,P,DµÄ£¬²»ÄÜÔÙ½øÒ»²½·Ö³ÉPx,Py,Pz. ²»¹ý¿ÉÒÔͨ¹ý×Ô¼ºÐ´³ÌÐòÀ´ÊµÏÖ¡£
ÎÒÓëÎÒ¾À²ø¾Ã
6Â¥2010-01-12 10:32:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

happyjwx

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by Ư²´ËÄ·½ at 2010-1-12 10:32:


MSÀïÃæ£¬DMOL3 ͼÐνçÃæ²»ÐУ¬Í¼ÐνçÃæÖ»Äܵõ½S,P,DµÄ£¬²»ÄÜÔÙ½øÒ»²½·Ö³ÉPx,Py,Pz. ²»¹ý¿ÉÒÔͨ¹ý×Ô¼ºÐ´³ÌÐòÀ´ÊµÏÖ¡£

Ŷ£¬ÎÒ¿´µ½ÁË£¬ÒÔǰûעÒ⣬¶¼ÊÇÓÃVASPÀ´×öµÄ£¬Ëµ´íÁ˲»ºÃÒâ˼
SORRY
Ò¹°ë×·ÒäÍùÎô
7Â¥2010-01-12 12:42:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhenfeili

Ìú³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
DMOL3Ôõô×öѽ£¿
Dmol3ºÃÏñÄÜ×öXÉäÏßÎüÊկ׵ÄÄ£ÄâÂ𣿻òÕßeels£¿
ÒýÓûØÌû:
Originally posted by Ư²´ËÄ·½ at 2010-1-12 10:32:


MSÀïÃæ£¬DMOL3 ͼÐνçÃæ²»ÐУ¬Í¼ÐνçÃæÖ»Äܵõ½S,P,DµÄ£¬²»ÄÜÔÙ½øÒ»²½·Ö³ÉPx,Py,Pz. ²»¹ý¿ÉÒÔͨ¹ý×Ô¼ºÐ´³ÌÐòÀ´ÊµÏÖ¡£

8Â¥2010-01-12 13:19:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

awmc2008

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)

ѧϰÕß

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ȷʵºÜÏëÖªµÀÈçºÎÔÚCASTEP¡¢DmolÖеõ½px¡¢py¡¢pz¡£Çë¸ßÊִͽ̡£
xuexizhe
9Â¥2010-01-12 20:36:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dongdong3881

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÎÒÒ²ºÜÏëÖªµÀÈçºÎÔÚCASTEP¡¢DmolÖеõ½px¡¢py¡¢pz¡£Çë¸ßÊִͽ̡£
ºÃºÃ×Ô¼ººÃºÃѧϰ
10Â¥2010-01-13 20:53:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ fangyongxinxi µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 285Çóµ÷¼Á +7 AZMK 2026-04-05 12/600 2026-04-07 00:18 by AZMK
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +9 ÏàÐűػá¹ââÍòÕ 2026-04-06 12/600 2026-04-06 21:49 by 52305043001
[¿¼ÑÐ] 328Çóµ÷¼Á +3 ghhh88888 2026-04-06 3/150 2026-04-06 21:35 by à£à£à£0119
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 348·Ö +7 °¦ÎÒ³¬ÕæÃ»ÕÐÁË 2026-04-06 7/350 2026-04-06 19:50 by lijunpoly
[¿¼ÑÐ] 304Çóµ÷¼Á +10 c297914 2026-04-05 11/550 2026-04-06 19:00 by lijunpoly
[¿¼ÑÐ] Çóµ÷¼Áµ½²ÄÁÏ +5 ³Ì9915 2026-04-06 5/250 2026-04-06 15:21 by yulian1987
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»´ó²ÄÁÏѧ˶£¨Ó¢Ò»Êý¶þ£©347£¬Çóµ÷¼Áµ½¸ß·Ö×Ó/²ÄÁÏÏà¹Ø×¨Òµ +8 zju51 2026-03-31 10/500 2026-04-06 09:03 by ×íÎÌwl
[¿¼ÑÐ] Ò»Ö¾Ô¸C9µÄ»¯Ñ§¹¤³Ì£¨085602£© 340·Ö£¬¸Ð¾õУÄÚµ÷¼ÁÎÞÍû£¬Çóµ÷¼Á +12 ÍòÊÂÒËÕé 2026-04-04 12/600 2026-04-06 07:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +3 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-05 3/150 2026-04-05 20:20 by à£à£à£0119
[¿¼ÑÐ] µç×ÓÐÅÏ¢µ÷¼Á½»²æÑ§¿ÆÓÐÍÆ¼öÂð +6 jhtfeybgj 2026-04-01 9/450 2026-04-05 11:13 by Öí»á·É
[¿¼ÑÐ] ÄÐÉú£¬Ò»Ö¾Ô¸»¦9ÉúÎïѧ071000£¬³õÊÔ308Çóµ÷¼Á +3 Áõīī 2026-04-04 3/150 2026-04-05 08:26 by barlinike
[¿¼ÑÐ] 331Çóµ÷¼Á +3 niby 2026-04-02 3/150 2026-04-04 19:56 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +5 ´Þwj 2026-03-31 5/250 2026-04-04 19:45 by 1753564080
[¿¼ÑÐ] ²ÄÁÏ295 +13 СӢ11 2026-04-03 14/700 2026-04-04 09:02 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] ÎåÒØ´óѧÍÁľ¹¤³ÌÕе÷¼ÁÉú2026 +3 wyutj 2026-03-31 4/200 2026-04-03 18:21 by zengxj_7201
[¿¼ÑÐ] 282Çóµ÷¼Á +5 ºôÎü¶¼ÊǼõ·Ê 2026-03-31 5/250 2026-04-03 12:03 by 1753564080
[¿¼ÑÐ] 279Çóµ÷¼Á +6 qazplm0852 2026-04-02 6/300 2026-04-03 10:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] »¯Ñ§070300-×Ü·Ö378-Çóµ÷¼Á +5 ŲÒÎ×ÓµÄÅÝÅÝÌÇ 2026-04-02 5/250 2026-04-02 22:20 by ZXlzxl0425
[¿¼ÑÐ] 26¿¼Ñе÷¼Á +4 Wnz.20030617 2026-04-01 5/250 2026-04-02 16:11 by 1939136013¹·×³
[¿¼ÑÐ] 322Çóµ÷¼Á +8 ÈýË®sss 2026-04-01 8/400 2026-04-01 10:19 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û