±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1041  |  »Ø¸´: 15
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

ggdh

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ËãH¼üµÄ·ºº¯ÓÐÄÄЩ

ʲô·ºº¯ËãH¼ü±È½Ï×¼°¡£¿
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

recoli

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï
yjcmwgk(½ð±Ò+1,VIP+0): 12-12 09:57
ggdh(½ð±Ò+2,VIP+0): 12-12 20:29
ggdh(½ð±Ò+1,VIP+0): 12-12 20:29
01ÄêµÄһƪJCP˵PW91·ºº¯±íÏÖ»¹²»´í¡£µ±È»DFTµÄ벡¾ÍÊDz»Ò»¶¨Äܹ»Í¨¹ýÔö´ó»ù×éÀ´ÏµÍ³¸Ä½ø¼ÆËã½á¹ûµÄ¾«¶È¡£µ½ÏÖÔÚÒѾ­³öÀ´Á˸ü¶à¸üºÃµÄ·ºº¯£¬»¹ÓÐDFT-D·½·¨µÈ£¬PW91¿ÉÄܾͲ»ÊÇ×î¼ÑÑ¡ÔñÁË¡£

J. Chem. Phys. 114, 3949 (2001)

Interaction energies of van der Waals and hydrogen bonded systems
calculated using density functional theory: Assessing the PW91 model

The present study shows that DFT using the PW91 functional
is potentially useful for the evaluation of nonbonded
interactions. This is certainly true for hydrogen bonded systems
where the error in the computed binding energy is well
below 20% in the worst case.

The basis set dependence of the DFT interaction energies
using the PW91 functional is relatively small, being in
the range of 20%. The basis set dependence of the interaction
energies of the hydrogen bonded systems is less than 7% ~or
less than 0.5 kcal/mol! in the worst case, if the cc-pVTZ and
larger basis sets are used. However, in contrast to the wave
function methods, an improvement of the basis set does not
necessarily lead to an improvement of the result.
2Â¥2009-12-12 05:25:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zpppanda111

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
yjcmwgk(½ð±Ò+1,VIP+0): 12-12 13:59
ggdh(½ð±Ò+1,VIP+0): 12-12 20:29
ÏÖÔÚ¶ÔdftËãÇâ¼ü´æÔÚÖÊÒÉ£¬³£ÓõÄÊÇb3lyp£¬²»¹ýmp2ÊÇ×îºÃÑ¡Ôñ
3Â¥2009-12-12 09:44:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzy870720z

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡ï ¡ï
yjcmwgk(½ð±Ò+1,VIP+0): 12-12 13:59
ggdh(½ð±Ò+1,VIP+0):1 12-12 20:29
¿´¹ýһЩÎÄÏ×£¬ºÃÏñ³£ÓõÄB3LYP¶ÔÇâ¼ü¼ÆË㻹²»´í£¬²»¹ý¶Ô´¿van der WaalsºÃÏñ²»Ì«ÀíÏ룬MP¼ÆËãÄܸü¾«È·Ð©°É£¬ºÃÏñºÄ»úʱ
²©Ñ§¡¢ÉóÎÊ¡¢É÷˼¡¢Ã÷±æ¡¢óÆÑ§
4Â¥2009-12-12 09:56:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzy870720z

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

²»ºÃÒâ˼£¬µçÄÔÓеãÂý£¬Öظ´ÁË
²©Ñ§¡¢ÉóÎÊ¡¢É÷˼¡¢Ã÷±æ¡¢óÆÑ§
5Â¥2009-12-12 10:00:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ggdh

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

ÎÒÒ²²éÁËÏ m06ϵÁеÄÒ²²»´í
6Â¥2009-12-12 20:28:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chq19850213

½ð³æ (ÕýʽдÊÖ)

С³æÅ£ÈË

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÏÖÔÚ³£ÓÃmp2£¬ËãµÃ±È½Ï×¼¡£
7Â¥2009-12-13 12:16:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

²»ÖªµÀb97-nºÃ²»ºÃ£¬²»ÖªµÀ°¡£¬ÎÒϹ˵µÄ
8Â¥2009-12-13 13:14:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ggdh

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

mp2Âýѽ £¬ÒªÓÃmp2£¬ÎÒÄþ¿ÉÓÃB2PLYP
˵µ½b97 wB97XÓ¦¸Ã²»´í b97-nûÌý˵¹ý¡£¡£
9Â¥2009-12-13 16:28:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by ggdh at 2009-12-13 16:28:
mp2Âýѽ £¬ÒªÓÃmp2£¬ÎÒÄþ¿ÉÓÃB2PLYP
˵µ½b97 wB97XÓ¦¸Ã²»´í b97-nûÌý˵¹ý¡£¡£

b97-nÖ¸µÄÊÇb97-1¡¢b97-2¡¢b97-3ÕâһϵÁÐ
10Â¥2009-12-14 10:13:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ggdh µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶361·Ö£¬»¯Ñ§Çóµ÷¼Á +6 Nicole88888 2026-04-01 6/300 2026-04-04 16:36 by dongzh2009
[¿¼ÑÐ] 0703×Ü·Ö331Çóµ÷¼Á +6 ZY-05 2026-04-04 8/400 2026-04-04 15:29 by ZY-05
[¿¼ÑÐ] ±¾9Ò»Ö¾Ô¸2 0854µÍ·Öר˶286Çóµ÷¼Á +9 âÖÖ111 2026-04-04 9/450 2026-04-04 11:01 by tangruihua
[¿¼ÑÐ] 266Çóµ÷¼Á +18 ÑôÑôÍÛÈû 2026-04-01 18/900 2026-04-03 18:38 by zllcz
[¿¼ÑÐ] 303Çóµ÷¼Á +9 DLkz1314. 2026-03-30 9/450 2026-04-03 18:34 by lsÁõ˧
[¿¼ÑÐ] ¹¤¿Æ 267Çóµ÷¼Á +5 wanwan00 2026-04-02 7/350 2026-04-03 14:14 by zhangdingwa
[¿¼ÑÐ] ²ÄÁÏר˶ µ÷¼Á +11 CXN123456 2026-04-03 11/550 2026-04-03 14:09 by 1753564080
[¿¼ÑÐ] 266Çóµ÷¼Á +3 08µçÆø¹¤³Ì 2026-04-03 3/150 2026-04-03 14:05 by 1753564080
[¿¼ÑÐ] 279Çóµ÷¼Á +6 qazplm0852 2026-04-02 6/300 2026-04-03 10:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÉúÎïѧ317·Ö +5 1563ÈÕ¡£ 2026-04-02 5/250 2026-04-03 06:58 by ilovexiaobin
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +6 ÏàÐűػá¹ââÍòÕ 2026-03-31 7/350 2026-04-02 23:16 by JourneyLucky
[¿¼ÑÐ] 330·ÖÇóµ÷¼Á +15 qzenlc 2026-03-29 15/750 2026-04-02 21:41 by °ÙÁéͯ888
[¿¼ÑÐ] 277Çóµ÷¼Á +3 12A3 2026-04-02 3/150 2026-04-02 21:30 by swb0218
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£º£Ñó´óѧ083200ʳƷѧ˶£¬Çóµ÷¼Á£¬½ÓÊÜÆäËûרҵ +6 whatÕÅ 2026-04-01 7/350 2026-04-02 16:48 by zzsw+
[¿¼ÑÐ] 354Çóµ÷¼Á +4 lxb598 2026-03-31 5/250 2026-04-02 09:55 by Jaylen.
[¿¼ÑÐ] 266Çóµ÷¼Á +4 ѧԱ97LZgn 2026-04-02 4/200 2026-04-02 09:52 by yulian1987
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-01 12/600 2026-04-02 09:15 by olim
[¿¼ÑÐ] 070300»¯Ñ§279Çóµ÷¼Á +15 ¹þ¹þ¹þ^_^ 2026-03-31 17/850 2026-04-01 21:37 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] 303·Ö 0807ѧ˶Çóµ÷¼Á +3 TYC3632 2026-04-01 3/150 2026-04-01 19:24 by lwk2004
[¿¼ÑÐ] Çóµ÷¼Á ÉúÎïѧ 377·Ö +6 zzll03 2026-03-31 6/300 2026-03-31 17:33 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û