24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 1489  |  »Ø¸´: 5

C_X_L

½ð³æ (СÓÐÃûÆø)

Ñ©

[ÇóÖú] Gaussianµç×Ó¹âÆ×µÄ¼ÆËã ÒÑÓÐ1È˲ÎÓë

ÓÃtddft¼ÆËãµç×Ó¹âÆ×£¬Äܹ»ÏÔʾÈô¸Éµç×Ó¼¤·¢Ì¬µç×ÓԾǨËùÐèÒªµÄÄÜÁ¿£¨Èçͼ£©£¬ÇëÎÊÄǸöÊýÖµ12.6454±íʾµÄÊǵç×Ó´Ó»ù̬ԾǨµ½µÚÒ»¼¤·¢Ì¬ËùÐèµÄÄÜÁ¿Âð£¿ÈçºÎÄܹ»µÃÖªÍŴصç×Ó»ù̬µÄÄÜÁ¿ÄØ£¿
Gaussianµç×Ó¹âÆ×µÄ¼ÆËã
1.png
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÇóÖªÇó½â
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¿ÉÒÔÕâôÀí½â¡£µç×Ó»ù̬µÄÄÜÁ¿Ö±½ÓËã»ù̬²»¾ÍÐÐÁË£¿
2Â¥2013-12-12 11:33:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï
gmy1990: ½ð±Ò+2 2013-12-15 19:02:10
»ù̬ÄÜÁ¿¾ÍÊÇscfÄÜÁ¿¡£
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
3Â¥2013-12-12 21:06:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

C_X_L

½ð³æ (СÓÐÃûÆø)

Ñ©

ÒýÓûØÌû:
3Â¥: Originally posted by beefly at 2013-12-12 21:06:57
»ù̬ÄÜÁ¿¾ÍÊÇscfÄÜÁ¿¡£

ÇëÎÊÇóÍŴصç×Ó»ù̬¾ßÌåµÄÓï¾äÊÇʲô£¿ÊÇ#p td(scf) b3lyp/6-31+g* Âð£¿
ÇóÖªÇó½â
4Â¥2013-12-12 23:38:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

ÒýÓûØÌû:
4Â¥: Originally posted by C_X_L at 2013-12-12 23:38:45
ÇëÎÊÇóÍŴصç×Ó»ù̬¾ßÌåµÄÓï¾äÊÇʲô£¿ÊÇ#p td(scf) b3lyp/6-31+g* Âð£¿...

tddft֮ǰÒѾ­ËãÁË»ù̬ÄÜÁ¿ÁË¡£ÍùǰÕÒ
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
5Â¥2013-12-13 01:38:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÕÔÆæÒ»

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by beefly at 2013-12-13 01:38:26
tddft֮ǰÒѾ­ËãÁË»ù̬ÄÜÁ¿ÁË¡£ÍùǰÕÒ...

scf=-3277.40475872
total energy E(TD-HF/TD-KS)=-3277.29345355
ÕâÁ½×éÓÐÉ¶Çø±ð£¿ÉϱߵÄÊÇÍŴصç×Ó»ù̬ÄÜÁ¿£¬Ï±ßÊÇÍÅ´Ø×îÎȶ¨Ì¬½á¹¹ÄÜÁ¿£¿
Ììʹ¿ÉÒÔ·ÉÆðÀ´ÊÇÒòΪËûÃǰÑ×Ô¼º¿´µÃºÜÇá
6Â¥2013-12-13 09:53:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ C_X_L µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¿¼Ñе÷¼ÁÇóÑ§Ð£ÍÆ¼ö +3 ²®ÀÖ29 2026-03-18 5/250 2026-03-20 22:59 by JourneyLucky
[¿¼ÑÐ] 329Çóµ÷¼Á +9 ÏëÉÏѧ߹߹ 2026-03-19 9/450 2026-03-20 22:01 by luoyongfeng
[¿¼ÑÐ] ±±¿Æ281ѧ˶²ÄÁÏÇóµ÷¼Á +5 tcxiaoxx 2026-03-20 5/250 2026-03-20 21:35 by laoshidan
[¿¼ÑÐ] 296Çóµ÷¼Á +5 www_q 2026-03-18 9/450 2026-03-20 20:52 by zhukairuo
[¿¼ÑÐ] ²ÄÁÏѧÇóµ÷¼Á +4 Stella_Yao 2026-03-20 4/200 2026-03-20 20:28 by ms629
[¿¼ÑÐ] Çóµ÷¼Á +3 @taotao 2026-03-20 3/150 2026-03-20 19:35 by JourneyLucky
[¿¼ÑÐ] 261ÇóBÇøµ÷¼Á£¬¿ÆÑо­Àú·á¸» +3 Å£Ä̺Üæ 2026-03-20 4/200 2026-03-20 19:34 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 eation27 2026-03-20 3/150 2026-03-20 19:32 by JourneyLucky
[»ù½ðÉêÇë] ѧУÒѾ­Ìá½»µ½NSFC£¬»¹ÄÜÐÞ¸ÄÂ𣿠40+4 babangida 2026-03-19 8/400 2026-03-20 15:58 by babero
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +8 sllhht 2026-03-19 9/450 2026-03-20 14:25 by ÎÞи¿É»÷111
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] 307Çóµ÷¼Á +9 ÀäóÏ123 2026-03-17 9/450 2026-03-19 22:44 by ѧԱ8dgXkO
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +5 ioodiiij 2026-03-17 5/250 2026-03-19 18:22 by zcl123
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí²ÄÁÏ305·ÖÇóµ÷¼Á +5 ÏëÉϰ¶µÄÀðÓã 2026-03-18 6/300 2026-03-18 17:53 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] 278Çóµ÷¼Á +5 ÑÌ»ðÏÈÓÚ´º 2026-03-17 5/250 2026-03-18 08:43 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] [µ¼Ê¦ÍƼö]Î÷ÄϿƼ¼´óѧ¹ú·À/²ÄÁϵ¼Ê¦ÍƼö +3 ¼â½ÇСºÉ 2026-03-16 6/300 2026-03-16 23:21 by ¼â½ÇСºÉ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û