±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 730  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

solarman

гæ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿Á½ÖÖÈí¼þͬʱʹÓ÷¢ÎÄÕÂ

¼ÆËãÍÅ´Ø£¨°üº¬100µ½200¸ö×óÓÒµÄÔ­×Ó£¬ÆäÖÐÓÐH,C, Si ºÍÒ»¸ö¹ý¶É½ðÊôÔ­×Ó£©£º
½á¹¹ÓÅ»¯ÏëʹÓÃDMolµÄGGA½øÐУ¬ËٶȺܿ죻
È»ºóÓÃGaussian»òorcaµÄÔÓ»¯·ºº¯½øÐе¥µãÄܺ͸÷ÖÖÐÔÖÊ£¨Ö÷ÒªÊǼ¤·¢Ì¬ÐÔÖÊ£©µÄ¼ÆËã¡£
ÓÉÓÚDMolʹÓÃÊýÖµ¹ìµÀ»ù×飬ºÍgaussianµÄ·½·¨ÍêÈ«²»Í¬£¬ÇëÎÊÔÚһƪÎÄÕÂÀïÕâÑù´îÅä¿ÉÒÔÂð£¿ÓÐʲô¾ßÌåÐèҪעÒâµÄµØ·½£¿»¹ÇëÓо­ÑéµÄxdjm¸øÓèÖ¸µãºÍ°ïÖú£¡

[ Last edited by solarman on 2010-8-21 at 08:34 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

solarman(½ð±Ò+1):лл»Ø´ð£¬Ï£ÍûÓиüÏêϸµÄÖ¸½Ì 2010-08-25 11:26:59
solarman(½ð±Ò+3):¶àл£¡ 2010-09-16 20:00:21
Óмû¹ýADFºÍGaussian£¬ÕâÁ½¸ö³ÌÐò²ÉÓõĻù×éÒ²²»Ò»Ñù£¬Ò»¸öÊÇSTO£¬Ò»¸öÊÇGTO¡£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
3Â¥2010-08-21 18:21:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

quantum999

½ð³æ (ÖøÃûдÊÖ)

¿ÉÒÔ
¼ûµ½ÓÐÎÄÏ×ÕâÑù×ö
2Â¥2010-08-21 15:44:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lb1586551

Í­³æ (СÓÐÃûÆø)

¿ÉÒԵģ¬ÎÒ¾­³£¼ûµ½
4Â¥2010-08-21 19:41:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ghcacj

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

°¢³¬

ÓÅÐã°æÖ÷

solarman(½ð±Ò+1):лл»Ø´ð£¬Ï£ÍûÓиüÏêϸµÄÖ¸½Ì 2010-08-25 11:24:57
¼û¹ýÓÃDmol3ÓÅ»¯½á¹¹£¬È»ºóÓøß˹ËãµçºÉµÄ£¬¶øÇÒ²ÉÓûù×鲻ͬ¡£
5Â¥2010-08-21 19:51:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +10 111623 2026-04-04 10/500 2026-04-05 10:38 by hmn_wj
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +10 ºôºô£¿~+123456 2026-04-05 10/500 2026-04-05 08:59 by syjjj0321
[¿¼ÑÐ] 344²ÄÁÏÓ뻯¹¤µ÷¼Á +9 µ÷¼ÁÉϰ¶«^ 2026-04-03 9/450 2026-04-04 23:10 by happyddm
[¿¼ÑÐ] Äܶ¯µ÷¼Á326ר˶ +4 wan112233 2026-04-04 4/200 2026-04-04 22:47 by yu221
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-03 4/200 2026-04-04 22:17 by hemengdong
[¿¼ÑÐ] 348·Ö»·¾³¹¤³Ì¡¤µ÷¼Á +10 ÎâÑå׿24k 2026-04-03 11/550 2026-04-04 14:19 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] 336Çóµ÷¼Á +8 kiyy 2026-04-01 8/400 2026-04-03 19:41 by lijunpoly
[¿¼ÑÐ] ר˶085601Çóµ÷¼Á +7 suyifei 2026-04-03 8/400 2026-04-03 14:00 by ÐÀϲ777
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +6 ´Þwj 2026-04-02 6/300 2026-04-03 10:19 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 22408 266Çóµ÷¼Á +3 masss11222 2026-04-02 3/150 2026-04-02 18:11 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] Çóµ÷¼Á 302·Ö³õÊÔ 0854 +5 Áæ¿ÉÀÖ 2026-04-02 5/250 2026-04-02 17:53 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] 321Çóµ÷¼Á Ò»Ö¾Ô¸ Õã½­¹¤Òµ´óѧÉúÎïÒ½Ò© +5 ºÙºÙHC 2026-04-01 6/300 2026-04-02 15:23 by sophie2180
[¿¼ÑÐ] Çóµ÷¼ÁÍÆ¼ö +3 ÄÏɽÄÏ@ 2026-04-01 3/150 2026-04-02 12:09 by xiaoranmu
[¿¼ÑÐ] 337Çóµ÷¼Á +11 ¡¶Ê÷¡· 2026-03-29 11/550 2026-04-02 10:20 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 279Çóµ÷¼Á +6 ѧ¶øË¼ÙâÖª 2026-04-01 6/300 2026-04-02 09:16 by vgtyfty
[¿¼²©] 26ÄêÉ격 +3 staryer 2026-03-30 4/200 2026-04-01 23:21 by ai4pharm
[¿¼ÑÐ] µ÷¼ÁÉêÇë +8 ÕÅÕÅÕÅÕÅzy 2026-03-31 9/450 2026-04-01 08:29 by zjbkx
[¿¼ÑÐ] 080200ѧ˶£¬»úе¹¤³Ìרҵ277·Ö£¬Çó´ø×ߣ¡ +4 Æ¿×ÓPZ 2026-03-31 4/200 2026-03-31 20:16 by vgtyfty
[¿¼ÑÐ] ½­ËÕËÕ±±¸ßУ³ÏÑûµ÷¼Áͬѧ +3 zzll406 2026-03-31 3/150 2026-03-31 16:54 by ¼°Ê±ÐÐÀÖfan
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û