±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1688  |  »Ø¸´: 14

tandz

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿¸ß˹b3lyp/VDZµÄÊäÈëÎļþд·¨ ÒÑÓÐ4È˲ÎÓë

ÎÄÏ×ÖÐÓøß˹b3lyp/VDZÑо¿TiO2, ¡°The B3LYP functionals was used in connection with a Gaussian-type basis set of a split-valence double-zeta (VDZ) quality (O: 31-G, Ti: 41-G plus a shell of sp polarization functions) with large effective core potentials
(ECPs) describing the core electrons.¡±
Çë½Ì¸÷룬ÊäÈëÎļþ²¿·Ö»ù×é¸ÃÔõÃ´Ð´ÄØ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

LuPeng5366

гæ (ÖøÃûдÊÖ)

ţţ

¡ï ¡ï
tandz(½ð±Ò+1):лл²ÎÓë
aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-05-23 09:44:05
# opt freq b3lyp/cc-pvdz
×ÔÐÅ£¬¼áÇ¿£¬Ó¸ҡ£
2Â¥2010-05-22 17:54:42
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tandz

ľ³æ (ÕýʽдÊÖ)

ΪʲôÊÇcc-pvdz£¿ÓëVDZÒ»Ñùô£¿
3Â¥2010-05-22 20:44:45
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fooo

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
tandz(½ð±Ò+1):лл²ÎÓë
aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-05-23 09:44:11
Ò»Ñù¡£±ÈÈçÓÐʱºò»¹»á½«aug-cc-pvdzд³Éavdz¡£
ÒýÓûØÌû:
Originally posted by tandz at 2010-05-22 20:44:45:
ΪʲôÊÇcc-pvdz£¿ÓëVDZÒ»Ñùô£¿

4Â¥2010-05-23 05:16:25
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lb1586551

Í­³æ (СÓÐÃûÆø)

¡ï ¡ï
tandz(½ð±Ò+1):лл²ÎÓë
aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-05-23 09:44:17
VDZÊÇcc-pvdz,¶ø¶ÔÓÚTI¿¼ÂÇÁËÏà¶ÔÂÛЧӦµÄ
5Â¥2010-05-23 09:33:02
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tandz

ľ³æ (ÕýʽдÊÖ)

ÎÒÏë¼ÆËãTiO2 cluster, ²»ÖªµÀcc-pvdzÊÇ·ñºÜºÄʱ£¿ÎÒÏÖÓеļÆËãÌõ¼þºÜÒ»°ã¡£
ÎÒ¶Ô¸ß˹µÄ»ù×éÁ˽âÌ«ÉÙÁË£¬Ð»Ð»´ó¼ÒµÄ°ïÖú£¡
6Â¥2010-05-23 11:14:59
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fooo

½ð³æ (ÕýʽдÊÖ)

¡ï
aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-05-24 08:15:30
ÄãµÄclusterÓжàÉÙ¸öÔ­×Ó£¿°´Ëµcc-pvdzÒ²²»ËãÊÇÌØ±ð´óµÄ»ù×飬±ÈavtzС¶àÁË¡£
ÒýÓûØÌû:
Originally posted by tandz at 2010-05-23 11:14:59:
ÎÒÏë¼ÆËãTiO2 cluster, ²»ÖªµÀcc-pvdzÊÇ·ñºÜºÄʱ£¿ÎÒÏÖÓеļÆËãÌõ¼þºÜÒ»°ã¡£
ÎÒ¶Ô¸ß˹µÄ»ù×éÁ˽âÌ«ÉÙÁË£¬Ð»Ð»´ó¼ÒµÄ°ïÖú£¡

7Â¥2010-05-23 19:22:56
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tandz

ľ³æ (ÕýʽдÊÖ)

[quote]Originally posted by fooo at 2010-05-23 19:22:56:
ÄãµÄclusterÓжàÉÙ¸öÔ­×Ó£¿°´Ëµcc-pvdzÒ²²»ËãÊÇÌØ±ð´óµÄ»ù×飬±ÈavtzС¶àÁË¡£


(TiO2)46 cluster, 138¸öÔ­×Ó. ²»ÖªµÀÄܲ»ÄÜ´¦ÀíÕâô´óÌåϵµÄ½á¹¹ÓÅ»¯
8Â¥2010-05-23 21:25:02
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fooo

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
aylayl08(½ð±Ò+2):ллÌÖÂÛ 2010-05-24 08:15:51
²»ÖªµÀÄãÓÃʲôÑùµÄ»úÆ÷Ë㣬Èç¹ûÊÇPC£¬³ÃÔç×÷°Õ£¬Ëã²»¶¯¡£
Ò»¹²3200¶à¸ö»ùº¯Êý¡£Èç¹ûÊÇ´óÐÍ»ú£¬»òÐí»¹ÓÐÒ»ÏßÏ£Íû£¬µ«¹À¼ÆÒ²¹»Çº¡£
ÎÒ¸öÈËÓõÄ×î´ó»ù×éÒ²²»¹ýÊÇ800¶à¸ö»ùº¯Êý¡£ÄãÕâ¸öÌ«´óÁË¡£
ÒýÓûØÌû:
Originally posted by fooo at 2010-05-23 19:22:56:
ÄãµÄclusterÓжàÉÙ¸öÔ­×Ó£¿°´Ëµcc-pvdzÒ²²»ËãÊÇÌØ±ð´óµÄ»ù×飬±ÈavtzС¶àÁË¡£


(TiO2)46 cluster, 138¸öÔ­×Ó. ²»ÖªµÀÄܲ»ÄÜ´¦ÀíÕâô´óÌåϵ ...

9Â¥2010-05-24 03:44:15
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tandz

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by fooo at 2010-05-24 03:44:15:
²»ÖªµÀÄãÓÃʲôÑùµÄ»úÆ÷Ë㣬Èç¹ûÊÇPC£¬³ÃÔç×÷°Õ£¬Ëã²»¶¯¡£
Ò»¹²3200¶à¸ö»ùº¯Êý¡£Èç¹ûÊÇ´óÐÍ»ú£¬»òÐí»¹ÓÐÒ»ÏßÏ£Íû£¬µ«¹À¼ÆÒ²¹»Çº¡£
ÎÒ¸öÈËÓõÄ×î´ó»ù×éÒ²²»¹ýÊÇ800¶à¸ö»ùº¯Êý¡£ÄãÕâ¸öÌ«´óÁË¡£


ÎÒÓ÷þÎñÆ÷Ë㣬´òËãÓÃ10¸öCPU£¬5000mbµÄmemory,²»ÖªµÀÕâÑùµÄÅäÖÃÄܲ»ÄÜÓÅ»¯£¿
±¾À´ÎÒÏëÓÃ3-21GÀ´ÓÅ»¯µÄ£¬µ«ÊÇÀϰåÒªÇóÑϸñ°´ÕÕÎÄÏ×À´×ö¡£ÎÒ²éÁËЩÎÄÏ×£¬Ð´µÄ¶¼ÊÇVDZ. ÓÐûÓÐÆäËüµÄ½ÏºÃµÄÓÅ»¯·½·¨ÄØ£¿
10Â¥2010-05-24 08:30:44
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ tandz µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©2£¬²ÄÁÏÓ뻯¹¤308Çóµ÷¼Á +12 ÐܶþÏëÉϰ¶ 2026-04-04 13/650 2026-04-06 17:47 by lijunpoly
[¿¼ÑÐ] ר˶304ÕÒµ÷¼Á£¬Ò»Ïß³ÇÊÐ×îºÃ +3 ÀîlslÀî 2026-04-05 3/150 2026-04-06 12:16 by ffffjjjj
[¿¼ÑÐ] ²ÄÁÏ0856 Ó¢Ò»Êý¶þ 323 Çóµ÷¼Á +14 Ô¬sy 2026-04-01 14/700 2026-04-05 18:18 by cql1109
[¿¼ÑÐ] 295Çóµ÷¼Á +8 FZAC123 2026-04-03 8/400 2026-04-05 17:46 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 7/350 2026-04-05 13:58 by imissbao
[¿¼ÑÐ] 328·Öµ÷¼Á +6 ÃÅmen 2026-04-04 6/300 2026-04-05 13:40 by imissbao
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ´óѧ0710£¨A£©³õÊÔ329·Ö Çóµ÷¼Á +4 Ò»Ãû26¿¼ÑÐÉú 2026-04-04 4/200 2026-04-05 10:01 by barlinike
[¿¼ÑÐ] Ò»Ö¾Ô¸½­ÄÏ´óѧ085501»úе¹¤³Ìר˶326·Ö£¬±¾¿Æ¼Ñľ˹´óѧ +5 ¹ËÈô¸¡Éú 2026-04-03 9/450 2026-04-05 09:57 by 1753564080
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-04 4/200 2026-04-05 09:44 by zhq0425
[¿¼ÑÐ] Çó +5 »¯¹¤×¨Ë¶323·Ö 2026-04-04 5/250 2026-04-05 08:02 by 544594351
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +12 ²×º£ÇáÖÛe 2026-04-03 13/650 2026-04-04 23:45 by lqwchd
[¿¼ÑÐ] 309·Ö085801Çóµ÷¼Á +11 MY_angel 2026-03-31 11/550 2026-04-04 19:11 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 Draa 2026-04-03 3/150 2026-04-03 17:37 by hgwz7468
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-04-02 6/300 2026-04-02 21:54 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ²ÄÁÏѧ˶328·ÖÇóµ÷¼Á +6 1¶Îʱ¼ä 2026-03-31 7/350 2026-04-02 13:57 by 3041
[¿¼ÑÐ] °²È«¹¤³Ì 285 Çóµ÷¼Á +3 Xinyu56 2026-04-01 4/200 2026-04-01 21:50 by ¾²¾²¾²¾²¾²¾²¾²¾
[˶²©¼ÒÔ°] ²©Ò»±»ËͳöÁªÅà¸Ð¾õ²»ÊÊÓ¦Ôõô°ì +3 È«´åµÄ¹· 2026-03-31 3/150 2026-04-01 10:44 by 328838485
[¿¼ÑÐ] 322Çóµ÷¼Á +8 ÈýË®sss 2026-04-01 8/400 2026-04-01 10:19 by ÌÆãå¶ù
[¿¼ÑÐ] Çó0861½»Í¨ÔËÊäר˶or²ÄÁÏר˶µ÷¼Á +4 ÀÕ²¼ÀÊ@ 2026-03-31 4/200 2026-04-01 09:54 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 0710ÉúÎïѧÇóµ÷¼Á£¡ +6 ÐðÊöÎÄ 2026-03-31 6/300 2026-04-01 09:39 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û