Znn3bq.jpeg
²é¿´: 1264  |  »Ø¸´: 10
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß lightgjx µÄ 6 ¸ö½ð±Ò

lightgjx

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿¹ØÓÚÑõµÄÎü¸½ÎÊÌâ

¸÷λ £¬×î½ü ¿´µ½Ò»Ð©ÎÄÏ×£¬Ìáµ½ÑõÎü¸½µÄʱºò ×ÜÊÇÒª¼ÓÉÏ×ÔÐý¼«»¯µÄ £¬²»ÖªµÀÊÇʲôÒâ˼£¬Ôõô¼Óѽ£¬ÎªÊ²Ã´¼Óѽ£¬»¹ÓУ¬Èç¹ûÑõÔ­×ÓÎü¸½ÐèÒª¼ÓÉÏ×ÔÐý¼«»¯£¬ÄÇôÑõ·Ö×ÓÎü¸½µÄʱºòÓüÓÂð£¬Ï£Íû¸ßÊÖÄÜÖ¸½Ìһϡ£Èç¹ûÄܵõ½´ó¼ÒµÄ°ïÖú½â¾öÎÊÌ⣬ԸÒâ¸øÓè½ð±Ò´ðл£¬Ð»Ð»

[ Last edited by lightgjx on 2008-7-24 at 20:56 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

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

aylayl08

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÖÁ×ðÌìЫ

ÓÅÐã°æÖ÷

¡ï
zzgyb(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룬»¶Ó­ÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
ÄÇÒª¿´ÑõÔ­×ÓÎü¸½¿¼²»¿¼ÂÇ´ÅÐÔ°¡£¬¿¼Âǵ½»°¾ÍÒª¼Ó×ÔÐý¼«»¯ÁË¡£
ÕäϧӵÓУ¬¿ìÀÖÈËÉú!»¶Ó­¹âÁÙ¼ÆËãÄ£ÄâÇø(*^__^*)¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£¡£
2Â¥2008-07-24 12:27:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

awpsr

½ð³æ (ÕýʽдÊÖ)

¿ì¿ìÀÖÀÖСÇà³æ

¡ï
zzgyb(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룬»¶Ó­ÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
Äã¿´µÄÎÄÏ×ÊÇÓøß˹¼ÆËãµÄ°É£¬¸ß˹¼Ó¼«»¯ÔÚ¼ÆËãʱÊäÈë¹Ø¼ü´Ê¾ÍÐÐÁË¡£MSËãÎü¸½Óò»×żӼ«»¯£¬Ö»Òª¿¼ÂDz»Í¬µÄÎü¸½Î»ÖõÄÄÜÁ¿µÄ¿ÉÒÔÁË£¬°üÀ¨¡°¶¥Î»¡±¡¢¡°ÇÅλ¡±µÈ¡£
ÊÀÉϱ¾Ã»ÓÐÈË£¬ ·×ß¶àÁ˱ã³ÉÁËÈË
3Â¥2008-07-24 15:15:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lightgjx

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by aylayl08 at 2008-7-24 12:27:
ÄÇÒª¿´ÑõÔ­×ÓÎü¸½¿¼²»¿¼ÂÇ´ÅÐÔ°¡£¬¿¼Âǵ½»°¾ÍÒª¼Ó×ÔÐý¼«»¯ÁË¡£

²»ÊÇ´ÅÐÔÎÊÌâ,ÔٺܶàÌåϵ±ÈÈçO-RuÌåϵÖÐÒ²ÊÇÒª¼ÓÉϼ«»¯½ÃÕýµÄ.
4Â¥2008-07-24 15:26:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lightgjx

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by awpsr at 2008-7-24 15:15:
Äã¿´µÄÎÄÏ×ÊÇÓøß˹¼ÆËãµÄ°É£¬¸ß˹¼Ó¼«»¯ÔÚ¼ÆËãʱÊäÈë¹Ø¼ü´Ê¾ÍÐÐÁË¡£MSËãÎü¸½Óò»×żӼ«»¯£¬Ö»Òª¿¼ÂDz»Í¬µÄÎü¸½Î»ÖõÄÄÜÁ¿µÄ¿ÉÒÔÁË£¬°üÀ¨¡°¶¥Î»¡±¡¢¡°ÇÅλ¡±µÈ¡£

²»ÊÇ.ÎÒ¿´µÄÎÄÏ×ÊÇÓÃvaspËãµÃ,Ó¦¸ÃºÍms²î²»¶àµÄ,¼ÓÉϼ«»¯½ÃÓ¦¸ÃÊÇʹµÃËã¸üºÏÀí,µ«ÎªÊ²Ã´¼Ó,Ôõô¼ÓÎÒ²»ÖªµÀ
5Â¥2008-07-24 15:28:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dwma

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
lightgjx(½ð±Ò+2,VIP+0):лл
Ò»°ã×ÔÐý´Å¾Ø¶ÔÌåϵµÄ´Å¾Ø¹±ÏױȽϴó£¬ÓÈÆäÊǹìµÀ½Ç¶¯Á¿ÍêÈ«¶³½áʱ£¬µ±ÌåϵÓÐ×ÔÐý´Å¾Ø£¬¾ÍÒª×ö×ÔÐý¼«»¯¼ÆË㣬OÔ­×Ós2p4µç×Ó×é̬£¬¸ù¾ÝºéµÂ¶¨Ôò£¬Î´Åä¶Ôµç×ÓÊýΪ2¸ö£¬×ÔÐý´Å¾ØÎª2¸ö²¨¶û´Å×Ó£¬ËùÒÔÉæ¼°OÔ­×ÓÎü¸½£¬×îºÃ¿¼ÂÇ×ÔÐý¼«»¯¼ÆËã¡£VASPÖеÄflagΪISPIN=2.
6Â¥2008-07-24 20:09:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lightgjx

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by dwma at 2008-7-24 20:09:
Ò»°ã×ÔÐý´Å¾Ø¶ÔÌåϵµÄ´Å¾Ø¹±ÏױȽϴó£¬ÓÈÆäÊǹìµÀ½Ç¶¯Á¿ÍêÈ«¶³½áʱ£¬µ±ÌåϵÓÐ×ÔÐý´Å¾Ø£¬¾ÍÒª×ö×ÔÐý¼«»¯¼ÆË㣬OÔ­×Ós2p4µç×Ó×é̬£¬¸ù¾ÝºéµÂ¶¨Ôò£¬Î´Åä¶Ôµç×ÓÊýΪ2¸ö£¬×ÔÐý´Å¾ØÎª2¸ö²¨¶û´Å×Ó£¬ËùÒÔÉæ¼°OÔ­×ÓÎü¸½£¬×î ...

1¡¢ISPIN=2µÄÒâ˼ÊÇÁ½¸ö²¨¶û´Å×ÓÂð£¬ÄÇmsÀïÓ¦¸ÃÔõÑùÉèÖÃѽ£¬spinÀïµÄ¾ßÌåÈçºÎÉèÖÃѽ£¬
2¡¢ÁíÍâÈç¹ûÊÇÑõ·Ö×ÓÎü¸½µÄ»°£¨¶øÇҺܿÉÄÜÔÚÎü¸½Ö®ºó½âÀë³ÉΪÑõÔ­×Ó£©ÓиÃÈçºÎÉèÖÃѽ¡£
лл
7Â¥2008-07-24 21:02:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dwma

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
lightgjx(½ð±Ò+2,VIP+0):лл
ISPIN=2ÔÚVASPÖÐÒâ˼ÊÇ£º½øÐÐ×ÔÐý¼«»¯¼ÆËã¡£MSÎҾͲ»Çå³þÁË£¬Ã»Óùý¡£Äã¿ÉÒÔ¿´Ïà¹ØÄ£¿éµÄ˵Ã÷Êé¡£
O2Îü¸½ÐèÒª×ÔÐý¼«»¯¼ÆË㣬O2·Ö×ÓµÄ×Ü×ÔÐý´Å¾ØºÍOÔ­×ÓÒ»Ñù¡£Äã¿ÉÒÔÏȼÆËã¸öO2·Ö×Ó¿´¿´¡£¡¶ÎïÖʽṹ¡·---ÕԳɴó£¬ÉÏÃæÓÐO2µÄ¼üÄÜ¡¢¼ü³¤¡¢µç×Ó×é̬¡¢¹âÆ×¶àÖØ¶ÈµÈ²ÎÊý£¬Äã¿ÉÒԲο¼¡£
8Â¥2008-07-24 21:47:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

philonb

Òø³æ (СÓÐÃûÆø)

¡ï ¡ï
zzgyb(½ð±Ò+2,VIP+0):ллÄãµÄ²ÎÓ룬»¶Ó­ÔٴιâÁÙ¼ÆËãÄ£Äâ°æ£¡
ÔÚMSÀïÃæ£¬×ÔÑ¡¼«»¯
ÊÇÔÚDOML ºÍCASTEP µÄcalcultionÀïsetupÑ¡ÏÀïµÄ
SPIN UNRESTRICTED
9Â¥2008-07-27 20:07:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

goodman959

DMolÖÐÑ¡Ôñ×ÔÐý¶àÖØÌ¬Ê±²»Òª¹´Ñ¡use formal spin as initial È»ºóMultiplicity ÖÐÓи´Ñ¡¿ò£¬ÓÐauto ,singlet,doubletµÈµÈ£¬ÕâÖÖ·½·¨¿ÉÒÔÉ趨×ÔÐý״̬
10Â¥2008-07-28 15:41:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ lightgjx µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0703×Ü·Ö331Çóµ÷¼Á +18 ZY-05 2026-04-04 22/1100 2026-04-09 09:09 by ŶŶ123
[¿¼ÑÐ] µ÷¼Á +10 ÔÂ@163.com 2026-04-08 10/500 2026-04-09 08:38 by 5268321
[¿¼ÑÐ] 353Çóµ÷¼Á +8 Çç¿ÕÍòÀïair 2026-04-07 8/400 2026-04-09 00:18 by GouQ
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-08 3/150 2026-04-08 21:46 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 296Çóµ÷¼Á +6 Íô£¡£¿£¡ 2026-04-08 6/300 2026-04-08 21:38 by ÖìÔÆ»¢202
[¿¼ÑÐ] 285Çóµ÷¼Á +7 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 10/500 2026-04-08 14:34 by zhq0425
[¿¼ÑÐ] Çóµ÷¼Á +15 ÐܶþÏëÉϰ¶ 2026-04-06 15/750 2026-04-08 04:53 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 22408 һ־Ը˫һÁ÷È˹¤ÖÇÄÜ300·Ö ËÄÁù¼¶£¬Êý¾Ý·ÖÎö¹ú½± +4 zzfeng123 2026-04-06 6/300 2026-04-07 21:02 by zzfeng123
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +11 Ò»ÑùYWY 2026-04-07 11/550 2026-04-07 15:13 by shdgaomin
[¿¼ÑÐ] 295Çóµ÷¼Á +18 xndjjj 2026-04-04 19/950 2026-04-07 11:02 by wangjy2002
[¿¼ÑÐ] 269µç×ÓÐÅÏ¢Çóµ÷¼Á£¬¿Éתרҵ +5 ¶À×Ãwl 2026-04-06 5/250 2026-04-06 17:23 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¶û±õ¹¤Òµ´óѧ085600Ó¢Ò»Êý¶þ337·ÖÇóµ÷¼Á +12 lyz0427 2026-04-03 12/600 2026-04-06 06:37 by houyaoxu
[¿¼ÑÐ] 315Çóµ÷¼Á +5 £¦123456789 2026-04-05 5/250 2026-04-05 19:55 by nepu_uu
[¿¼ÑÐ] Çóµ÷¼Á +4 êɹ¦? 2026-04-03 4/200 2026-04-04 21:58 by hemengdong
[¿¼ÑÐ] 274Çóµ÷¼Á +9 ˳Àí³ÉÕÅ 2026-04-03 10/500 2026-04-03 15:10 by °¡¿¡£¡
[¿¼ÑÐ] 315Çóµ÷¼Á +6 ˳Àí³ÉÕÅ 2026-04-03 8/400 2026-04-03 14:04 by °ÙÁéͯ888
[¿¼ÑÐ] Ò»Ö¾Ô¸°²»Õ´óѧ0817»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Çóµ÷¼Á +14 ÎÒ²»ÊÇÖ»Òò 2026-04-02 15/750 2026-04-03 09:49 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-04-02 6/300 2026-04-02 21:54 by dongzh2009
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ£¬085600£¬344 +7 κ×Óper 2026-04-02 8/400 2026-04-02 21:12 by °ÙÁéͯ888
[¿¼ÑÐ] 260Çóµ÷¼Á +6 ÖìÜÆÁÕ 2026-04-02 6/300 2026-04-02 20:27 by 6781022
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û