24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
²é¿´: 1752  |  »Ø¸´: 5

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿×ÔÐý¶àÖØ¶ÈÓ뿪±Õ¿Ç¼ÆËã·½·¨ ÒÑÓÐ3È˲ÎÓë

Ê×ÏÈÇëÎÊÏ´ó¼Ò£¬¶ÔÓÚÒ»°ãµÄÓлú·Ö×ÓÓе¥µç×ӵķÖ×ӿ϶¨ÊDz»ÄÜÓñտÇËã·¨µÄ£¬µ«ÊÇʲôÇé¿öÏÂÓÿª¿ÇʲôÇé¿öÏÂÓÃÏÞÖÆÐÔ¿ª¿ÇËã·¨£¿ÁíÍâĬÈϵÄËã·¨ÈçB3LYPºÍRB3LYPµÄÇø±ðÔÚÄÄÀ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

galaxyqtm

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+2): 2011-01-25 08:19:55
If the system is closed shell, RHF, ROHF, UHF give exactly the same result.
UHF gives lower energy than ROHF, but UHF has well known spin contamination problem, one need to check if the spin multiplicity is correct
2Â¥2011-01-22 00:32:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by galaxyqtm at 2011-01-22 00:32:26:
If the system is closed shell, RHF, ROHF, UHF give exactly the same result.
UHF gives lower energy than ROHF, but UHF has well known spin contamination problem, one need to check if the spin multi ...

Ê®·Ö¸Ðл£¬ÄÜ·ñϸÎÊ϶ÔÓÚÓе¥µç×ÓµÄÌåϵ¼´¿ÉÈÏΪÊÇ¿ª¿ÇÌåϵ°É£¬ÄÇô¿ª¿ÇÌåϵ²»ÄÜÓÃRHFµÄ·½·¨°É¡£»¹ÓÐÈç¹û¹Ø¼ü´ÊûÓÐÖ¸Ã÷¿ª±Õ¿ÇÈçHFÊÇ·ñĬÈÏΪRHF·½·¨£¿
3Â¥2011-01-22 07:29:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhangmt

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÎÒ½ÐMT

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+2): 2011-01-25 08:20:45
ÒýÓûØÌû:
Originally posted by hustyh0801 at 2011-01-22 07:29:14:

Ê®·Ö¸Ðл£¬ÄÜ·ñϸÎÊ϶ÔÓÚÓе¥µç×ÓµÄÌåϵ¼´¿ÉÈÏΪÊÇ¿ª¿ÇÌåϵ°É£¬ÄÇô¿ª¿ÇÌåϵ²»ÄÜÓÃRHFµÄ·½·¨°É¡£»¹ÓÐÈç¹û¹Ø¼ü´ÊûÓÐÖ¸Ã÷¿ª±Õ¿ÇÈçHFÊÇ·ñĬÈÏΪRHF·½·¨£¿

¿ª¿Ç²ã²»ÓÃRHF£¬¶øÊÇROHF°É¡£¡£
UÊÇ·ÇÏÞÖÆÐÔ£¬RÊÇÏÞÖÆÐÔ£¬OÊÇ¿ª¿Ç²ã°¡¡£ºÃÏñ²»Ö¸Ã÷¾ßÌå·½·¨£¬¶ÔÓÚ¿ª¿Ç²ãÌåϵֻдHF£¬ÔÚGaussianÖÐĬÈÏÊÇROHF¡£¡£Ò²¾ÍÊÇ˵£¬¶ÔÓڵײãµÄµç×Ó¶¼°´ÕճɶԵÄÀ´Ëã(ÏÞÖÆÐÔRµÄÒâ˼)¡ª¡ªÕâÑùÓÐЧÂʰ¡£¬¶øÉæ¼°µ½¼Û²ãµÄ³Éµ¥µÄµç×ÓÔÙ·Ö¿ªËã(¾ÍÊÇÄǸö¿ª¿Ç²ãOµÄÒâ˼)¡£
һȺ×ÔÒÔΪÕýÒåÁÝÈ»µÄÄêÇáÈ˽«Ò»Çв»ÄÜÒÔ¿ÆÑ§½âÊ͵ÄÊÂÇ鶨ÐÔΪ·â½¨ÃÔÐŲ¢´óµ¶À«¸«µØ½øÐÐÏûÃð£¬ÆäʵÕâÊÇÐÞÑø²»×ãѧʶdz±¡µÄÒ»ÖÖÌåÏÖ£¬Ò²ÊǿɶñµÄƫִºÍÓÞ´ÀµÄ×ÔÒÔ
4Â¥2011-01-23 19:57:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by zhangmt at 2011-01-23 19:57:29:


¿ª¿Ç²ã²»ÓÃRHF£¬¶øÊÇROHF°É¡£¡£
UÊÇ·ÇÏÞÖÆÐÔ£¬RÊÇÏÞÖÆÐÔ£¬OÊÇ¿ª¿Ç²ã°¡¡£ºÃÏñ²»Ö¸Ã÷¾ßÌå·½·¨£¬¶ÔÓÚ¿ª¿Ç²ãÌåϵֻдHF£¬ÔÚGaussianÖÐĬÈÏÊÇROHF¡£¡£Ò²¾ÍÊÇ˵£¬¶ÔÓڵײãµÄµç×Ó¶¼°´ÕճɶԵÄÀ´Ëã(ÏÞÖÆÐÔRµÄÒâ˼)¡ª ...

ллָµã£¬µ«¾­ÎÒ¼ÆËãGaussianĬÈϵÄHF¶ÔÓÚ¶àÖØÌ¬Ó¦¸ÃÊÇuHF°É¡£
5Â¥2011-01-23 20:17:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

galaxyqtm

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+1): 2011-01-25 08:21:48
ÒýÓûØÌû:
Originally posted by hustyh0801 at 2011-01-22 07:29:14:

Ê®·Ö¸Ðл£¬ÄÜ·ñϸÎÊ϶ÔÓÚÓе¥µç×ÓµÄÌåϵ¼´¿ÉÈÏΪÊÇ¿ª¿ÇÌåϵ°É£¬ÄÇô¿ª¿ÇÌåϵ²»ÄÜÓÃRHFµÄ·½·¨°É¡£»¹ÓÐÈç¹û¹Ø¼ü´ÊûÓÐÖ¸Ã÷¿ª±Õ¿ÇÈçHFÊÇ·ñĬÈÏΪRHF·½·¨£¿

open shell system must use open shell method, such as ROHF or UHF, or RODFT, UDFT ......
6Â¥2011-01-25 00:33:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ hustyh0801 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 2026˶ʿµ÷¼Á_Äܶ¯_ºÓÄÏũҵ´óѧ +3 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-12 3/150 2026-04-13 12:44 by ľÓã.
[¿¼ÑÐ] 297¹¤¿Æ£¬Çóµ÷¼Á? +12 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-12 12/600 2026-04-13 12:31 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 339Çóµ÷¼Á +4 hanwudada 2026-04-12 4/200 2026-04-13 12:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] È˹¤ÖÇÄÜ320µ÷¼Á08¹¤À໹Óлú»áÂð +13 Õñ¡ªTZ 2026-04-10 14/700 2026-04-13 11:25 by wp06
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶ 285Çóµ÷¼Á +28 Wisjxn 2026-04-07 28/1400 2026-04-13 10:56 by ѧzh
[˶²©¼ÒÔ°] ÐÂÒ»´úµç×ÓÐÅÏ¢294Çóµ÷¼Á ²»ÌôѧУ +7 Ytyt11 2026-04-09 8/400 2026-04-12 16:57 by ajpv·çÀ×
[¿¼ÑÐ] 295·ÖÇóµ÷¼Á +13 ?ÒªÉϰ¶? 2026-04-10 13/650 2026-04-12 15:37 by laoshidan
[¿¼ÑÐ] 313Çóµ÷¼Á +5 Óà°Ú°ÚÊÇ´ó¸ç 2026-04-11 5/250 2026-04-12 10:34 by Öí»á·É
[¿¼ÑÐ] 0854µ÷¼Á +12 ³¤¹­°Á 2026-04-09 13/650 2026-04-12 09:56 by ÄæË®³Ë·ç
[¿¼ÑÐ] 332Çóµ÷¼Á +14 ½¶½¶123 2026-04-10 14/700 2026-04-12 00:27 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µ÷¼Á +10 Ö»ÐðÀë±ð´Ç 2026-04-09 12/600 2026-04-11 20:57 by ÄæË®³Ë·ç
[¿¼ÑÐ] 284Çóµ÷¼Á +11 archer.. 2026-04-09 12/600 2026-04-11 20:23 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ũѧ0904 312Çóµ÷¼Á +3 Say Never 2026-04-11 3/150 2026-04-11 17:22 by daydayup2005
[¿¼ÑÐ] µ÷¼Á +5 ÎĵÀÐÇ̨ 2026-04-11 5/250 2026-04-11 15:01 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] Çóµ÷¼Á +13 Ñ©·ê¶¬ 2026-04-10 13/650 2026-04-11 09:58 by Öí»á·É
[¿¼ÑÐ] ²ÄÁÏÀà284µ÷¼Á +40 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 48/2400 2026-04-10 23:28 by 314126402
[¿¼ÑÐ] Ò»Ö¾Ô¸¿ó´ó£¬²ÄÁϹ¤³Ìר˶314·Ö£¬0856¿Éµ÷¶¼¿ÉÒÔ +15 ÎÞи¿É»÷µÄ¾ÞÈË 2026-04-09 15/750 2026-04-10 18:10 by hmn_wj
[¿¼ÑÐ] ²ÄÁϹ¤³Ìµ÷¼Á +12 СÁõͬѧ߹߹ 2026-04-06 13/650 2026-04-09 17:07 by luoyongfeng
[¿¼ÑÐ] 085501»úеӢ¶þ77×Ü·Ö294Çóµ÷¼Á£¬½ÓÊÜ¿çרҵѧϰ +6 ÊØ·¨¹«ÃñØÁ¼Í 2026-04-08 6/300 2026-04-09 15:55 by wp06
[¿¼ÑÐ] 307Çóµ÷¼Á +3 Youth@@ 2026-04-07 3/150 2026-04-07 22:00 by hemengdong
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û