Znn3bq.jpeg
²é¿´: 1679  |  »Ø¸´: 11
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

licaiqin

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] Çë½ÌÒ»ÏÂ15%µÄHF½»»»ÊÇÄÄÖÖ·½·¨£¬ÇóÏà¹Ø×ÊÁÏ

Éó¸åÈËÌáµ½Óà the use of 15% HF exchange in B3LYP. ÊÇʲô·½·¨°¡£¿ÇóÖú´óʦ½â¾ö£¬ÊÇM05-2X£¿»¹ÊDZðµÄÄØ£¿Ð»Ð»À²¡£¡£¡£
»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

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

Ó¦¸ÃÊÇ¿ÉÒԵģ¬Äã°´ÕÕÁ´½ÓϵÄÃèÊöºË¶ÔһϾÍOKÁË¡£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
5Â¥2012-02-23 20:43:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhou2009(½ð±Ò+2): 2012-02-23 20:22:25
licaiqin(½ð±Ò+10): ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2012-02-23 20:56:23
¾ÍÊÇHF³É·ÖÕ¼15%µÄ£¬ÔÚDFT¹Ø¼ü´ÊÏÂÓнâÊÍ˵Ã÷¡£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
2Â¥2012-02-23 19:52:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

zhou2009(½ð±Ò+2): 2012-02-23 20:22:43
#P BLYP IOp(3/76=1000001500) IOp(3/77=0720008000) IOp(3/78=0810010000)
ÕâÑù¾ÍÊÇ15%HFµÄB3LYP

http://www.gaussian.com/g_tech/g_ur/k_dft.htm
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
3Â¥2012-02-23 19:56:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

licaiqin

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by lihb734 at 2012-02-23 19:52:49:
¾ÍÊÇHF³É·ÖÕ¼15%µÄ£¬ÔÚDFT¹Ø¼ü´ÊÏÂÓнâÊÍ˵Ã÷¡£

G03ÏÂÒ²¿ÉÒÔÕâÑùд°É£¿
4Â¥2012-02-23 20:20:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 295·ÖÇóµ÷¼Á +5 ?ÒªÉϰ¶? 2026-04-17 5/250 2026-04-17 16:51 by fenglj492
[½Ìʦ֮¼Ò] ɽ¶«Ë«·ÇԺУ¿¼ºË³¬¼¶ÎÞµ×Ïߣ¬Áìµ¼ÐÒÔÖÀÖ»ö£¬½ÌʦÔâÑê¿Ö +4 qut2026 2026-04-11 8/400 2026-04-17 16:10 by »á·ÉµÄÖí157
[¿¼ÑÐ] ¿ÒÇëÓÐѧУÊÕÁô +8 ¿Â»´È» 2026-04-12 8/400 2026-04-17 09:34 by Öí»á·É
[¿¼ÑÐ] 297£¬¹¤¿Æµ÷¼Á? +4 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-14 4/200 2026-04-16 22:52 by wulijun2012
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +10 haoyunÉϰ¶ 2026-04-11 12/600 2026-04-16 22:21 by Öí»á·É
[¿¼ÑÐ] ²ÄÁÏÏà¹Ø×¨Òµ344Çóµ÷¼ÁË«·Ç¹¤¿ÆÑ§Ð£»ò¿ÎÌâ×é +23 hualkop 2026-04-12 25/1250 2026-04-16 22:12 by SUSE_CL
[¿¼ÑÐ] »¯Ñ§070300 Çóµ÷¼Á +28 ¹þ¹þ¹þ^_^ 2026-04-12 28/1400 2026-04-16 21:36 by ´óÁ¦Ë®ÊÖÁ¦´óÎÞÇ
[¿¼ÑÐ] 22408 312Çóµ÷¼Á +23 ÃÅ·ÃþÃþ 2026-04-14 25/1250 2026-04-16 21:21 by Art1977
[¿¼ÑÐ] 297£¬¹¤¿Æµ÷¼Á?ºÓÄÏũҵ´óѧ±¾¿Æ +14 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-14 14/700 2026-04-16 14:41 by dingyanbo1
[¿¼ÑÐ] 26ҩѧר˶105500Çóµ÷¼Á +6 à¶¹þ¼ÓÓÍ 2026-04-13 7/350 2026-04-16 14:31 by zhouxiaoyu
[¿¼ÑÐ] 290µ÷¼ÁÉúÎï0860 +38 ÍÛ¹þ¹þ£¬¡£ 2026-04-11 44/2200 2026-04-16 09:52 by cuisz
[¿¼ÑÐ] 211±¾¿Æ²ÄÁÏ»¯¹¤Çóµ÷¼Á +19 YHLAH 2026-04-11 23/1150 2026-04-14 22:25 by fenglj492
[¿¼ÑÐ] ʳƷÓëÓªÑø£¨0955£©271Çóµ÷¼Á +15 Éý¸ñ°¢´ï 2026-04-12 16/800 2026-04-14 13:18 by ¸¡Èô_°²Éú
[¿¼ÑÐ] 085408¹âµçÐÅÏ¢¹¤³Ìר˶355Ò»Ö¾Ô¸³¤´º¹â»úËùµ÷¼Á +6 Íõymaa 2026-04-13 13/650 2026-04-14 11:33 by Íõymaa
[¿¼ÑÐ] 300·ÖÇóµ÷¼Á £¨085501»úеר˶£¬±¾¿ÆÑï´ó£© +9 xu@841019 2026-04-11 10/500 2026-04-14 08:48 by ľľmumu¡«
[¿¼ÑÐ] BÇø0809 £¬ÊýÒ»Ó¢Ò»£¬290 Çóµ÷¼Á +3 ãöΫ1111 2026-04-12 4/200 2026-04-13 20:35 by ѧԱJpLReM
[¿¼ÑÐ] 290Çóµ÷¼Á +18 ¿Â»´È» 2026-04-12 20/1000 2026-04-13 12:56 by cyh¡ª315
[¿¼ÑÐ] Ò»Ö¾Ô¸085802 323·ÖÇóµ÷¼Á +13 drizzle_9 2026-04-12 14/700 2026-04-13 10:26 by Faiz5552
[¿¼ÑÐ] 344 ²ÄÁÏרҵ Çóµ÷¼Á211 ÎÞµØÓòÒªÇó +8 hualkop 2026-04-11 8/400 2026-04-12 22:24 by fqwang
[¿¼ÑÐ] Çóµ÷¼Á +3 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 14:13 by luhong1990
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û