±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2772  |  »Ø¸´: 4

ronnie5031

Í­³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿¸ß˹MP2·½·¨¼ÆËãÄÜÁ¿µÄHFÄÜÁ¿ºÍMP2ÄÜÁ¿µÄÇø±ð£¿£¿£¿£¿

´ó¼ÒºÃ£¬ÎÒÓÃMP2·½·¨ÓÅ»¯½á¹¹£¬logÎļþÓÐÁ½¸öÄÜÁ¿£¬Ò»¸öHF=  /MP2=,ÔÚgaussviewÀïÏÔʾµÄÊÇmp2ÄÜÁ¿,¿ÉÕâ¸öÄÜÁ¿Ïà²îÏà²î1¸ö¶àHF,Ò²¾ÍÊÇ627.51kal.

ÎÒÖ÷ÒªµÄÎÊÌâÊÇ´¦ÔÚ£¬¼ÆËã±¼üÄÜÁ¿£¬Ö®Ç°Ò»Ö±ÓÃgaussview²ì¿´mp2ÄÜÁ¿£¬¶þ¾ÛÌåÄÜÁ¿¼õÈ¥µ¥ÌåµÄÄÜÁ¿µÃÏ໥×÷ÓÃÄÜ£¬ËùµÃ½á¹û¶¼»ù±¾ºÏÀí£¬µ«ÊÇÕâ´ÎÓöµ½Ò»¸öÌåϵ£¬º¬µâµÄ£¬ÓÃÕâ¸öMP2ÄÜÁ¿ËãµÃµÄ±¼üÄÜÁ¿½«½ø400kcal/mol,¿Ï¶¨ÊDz»ºÏÀíµÄ£¬µ«ÊÇÓúó±ßµÄHFÄÜÁ¿°É£¬ÓֱȽÏС£¬2kcal×óÓÒ¡£²»ÖªµÀÕâÁ½¸öÄÜÁ¿ÓÐÊ²Ã´Çø±ð£¬Çë¸ßÊÖÖ¸µã£¨Ö®Ç°º¬µâµÄÌåϵҲËã¹ý£¬¶¼ÊÇÓõÄLAN2DZ,ÄÜÁ¿Ò²¶¼ºÏÀí£©
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

huijiany

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


¡ï
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡ 2011-01-07 18:23:04
Ò»°ã¶øÑÔMP2ÊDZȽϺÏÀíµÄ£¬²»¹ý¼ÆËãµÄʱºò²ÎÊýûºÏÀíÉèÖûᵼÖ³ö´í£¬¶àÊÔÊÔÆäËû²ÎÊý
2Â¥2011-01-07 13:13:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ronnie5031

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by huijiany at 2011-01-07 13:13:54:
Ò»°ã¶øÑÔMP2ÊDZȽϺÏÀíµÄ£¬²»¹ý¼ÆËãµÄʱºò²ÎÊýûºÏÀíÉèÖûᵼÖ³ö´í£¬¶àÊÔÊÔÆäËû²ÎÊý

ÄÇômp2·½·¨¼ÆËã³öÀ´µÄlogÎļþÀïµÄHFÄÜÁ¿ÊÇʲô£¿ÔõôµÃµ½µÄ£¿
3Â¥2011-01-07 18:15:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

galaxyqtm

½ð³æ (СÓÐÃûÆø)


ronnie5031(½ð±Ò+2):thanks 2011-01-08 10:49:48
ronnie5031(½ð±Ò+1): 2011-04-28 11:34:52
A MP2 job will get HF energy, E(HF), and wavefunction first, then get the second order correction to the energy,E(2),  so E(MP2)= E(HF) + E(2).
HF energy is first order energy,E(HF)=E(0)+E(1) and HF wavefunction is zeroth order wavefunction.
4Â¥2011-01-08 01:10:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mchen10

½ð³æ (ÕýʽдÊÖ)


ronnie5031(½ð±Ò+1): 2011-01-08 10:50:03
ronnie5031(½ð±Ò+1): 2011-04-28 11:35:25
upstair is right

MP2 is the perturbation on HF
HF is the reference for MP2
5Â¥2011-01-08 01:32:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ronnie5031 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤272Çóµ÷¼Á +17 °¢Ë¹µÙ·Ò2004 2026-03-28 17/850 2026-03-30 07:45 by Ìæ´úÆ·000
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤328·Öµ÷¼Á +9 ¡££¬¡££¬¡££¬¡£i 2026-03-23 9/450 2026-03-30 07:30 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 291Çóµ÷¼Á +7 Y-cap 2026-03-29 8/400 2026-03-29 19:53 by klasasda
[¿¼ÑÐ] 22408 359·Öµ÷¼Á +4 Qshers 2026-03-27 6/300 2026-03-29 14:16 by Qshers
[¿¼ÑÐ] 297Çóµ÷¼Á +11 ÌïºéÓÐ 2026-03-26 11/550 2026-03-29 13:14 by peike
[¿¼ÑÐ] 356Çóµ÷¼Á +3 gysy?s?a 2026-03-28 3/150 2026-03-29 00:33 by 544594351
[¿¼ÑÐ] 085701Çóµ÷¼Á³õÊÔ286·Ö +4 secret0328 2026-03-28 4/200 2026-03-28 21:09 by 15366876211
[¿¼ÑÐ] 339Çóµ÷¼Á£¬Ïëµ÷»Ø½­ËÕ +6 ¿¾ÂóÑ¿ 2026-03-27 8/400 2026-03-28 10:40 by ¿¾ÂóÑ¿
[¿¼ÑÐ] 292Çóµ÷¼Á +14 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 15/750 2026-03-28 08:45 by WYUMater
[¿¼ÑÐ] ÕÅ·¼Ãú-Öйúũҵ´óѧ-»·¾³¹¤³Ìר˶-298 +4 ÊÖ»úÓû§ 2026-03-26 4/200 2026-03-28 07:17 by mmm just
[¿¼ÑÐ] 285Çóµ÷¼Á +4 AZMK 2026-03-27 7/350 2026-03-27 20:59 by AZMK
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +8 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 9/450 2026-03-27 14:01 by Ñî¹âÓÚÇàÔÆ
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ª´ó071010£¬316·ÖÇóµ÷¼Á +3 xgbiknn 2026-03-27 3/150 2026-03-27 10:36 by guoweigw
[¿¼ÑÐ] 284Çóµ÷¼Á +11 junqihahaha 2026-03-26 12/600 2026-03-27 04:37 by wxiongid
[¿¼ÑÐ] 343Çóµ÷¼Á +4 ÔùÎÒÒ»±¾Êé 2026-03-23 4/200 2026-03-27 00:40 by wxiongid
[¿¼ÑÐ] 351Çóµ÷¼Á +4 Âó¿Ë°¢ÀÚ 2026-03-24 4/200 2026-03-27 00:32 by wxiongid
[¿¼ÑÐ] µ÷¼Á +4 èÖèÖyoyo 2026-03-26 4/200 2026-03-26 20:43 by fmesaito
[¿¼ÑÐ] 281Çóµ÷¼Á +6 Koxui 2026-03-24 7/350 2026-03-26 15:37 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] »¯Ñ§µ÷¼ÁÒ»Ö¾Ô¸ÉϺ£½»Í¨´óѧ336·Ö-±¾¿ÆÉϺ£211 +4 СÓã°®Óлú 2026-03-25 4/200 2026-03-26 10:19 by aa331100
[¿¼ÑÐ] һ־Ըɽ¶«´óѧҩѧѧ˶Çóµ÷¼Á +3 ¿ª¿ªÐÄÐÄû·³ÄÕ 2026-03-23 4/200 2026-03-24 00:06 by ¿ª¿ªÐÄÐÄû·³ÄÕ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û