±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 4263  |  »Ø¸´: 5

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿Gaussian ÖеÄNBO·ÖÎö

ÎÒÔÚG03ÖÐ×÷NBO·ÖÎö·¢ÏÖ²ÉÓÃÏÂÁÐÁ½ÖÖ·½Ê½×öÊäÈëÎļþµÃ³öNBO½á¹û²»Í¬£º
Ò» °ÑNBO·ÖÎöºÍoptÒ»Æð×ö
# opt B3LYP/6-31G(d) pop=nbo

¶þ ÏȰÑÄ¿±ê·Ö×ÓÓÅ»¯ºÃÈ»ºóͨ¹ýchkÎļþ¶ÁÈ룬×öNBO  
# pop=nbo B3LYP/6-31G(d) geom=allcheck guess=read
Á½ÕߵóöµÄ½á¹û²»Ò»Ñù ±ÈÈçNPAµçºÉ²î±ð½Ï´óµ½´ï0.05e
Çë½Ì¸÷λÄÄÒ»ÖÖÊäÈëÊÇÕýÈ·µÄ£¬»òÕß¶¼²»ÕýÈ·£¬¸ÃÔõôÕýÈ·ÊäÈ룿ÁíÍâÔì³É²»Í¬µÄÔ­ÒòÊÇʲô£¿Çë´ó¼ÒÖ¸½Ì£¡£¡£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

qlihytc

гæ (СÓÐÃûÆø)


ÓÅ»¯µÃµ½µÄ¹¹ÐÍ×öµ¥µã¼ÆËã
2Â¥2011-03-09 13:46:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qzhaosdu

½ð³æ (ÖøÃûдÊÖ)


¡ï ¡ï
hustyh0801(½ð±Ò+3): ÇëÄú¼ÌÐøÖ¸µ¼£¡ 2011-03-09 16:43:22
zhou2009(½ð±Ò+2): 2011-03-09 16:46:42
hustyh0801(½ð±Ò+7): 2011-03-12 00:37:04
ÎÒµÄÀí½âÊÇÕâÑù£¬²»ÖªµÀ¶Ô²»¶Ô£º
µÚÒ»ÖÖËãµÄNBOÊäÈëµÄ²¨º¯ÊýÊÇ×îºóÒ»²½SCFµÄ×îÖÕ²¨º¯Êý£¬¶øµÚ¶þÖÖËãµÄNBO¶ÁÈëµÚÒ»ÖÖµÄ×îºóÒ»²½SCFµÄ×îÖÕ²¨º¯Êý×÷Ϊ³õʼ²Â²â£¬µ«ÊÇÕâʱºò³ÌÐò»¹ÒªËãÒ»²½SCF£¬Õâ¸öSCF×îºó×ÔÇ¢²úÉúµÄ²¨º¯Êý²ÅÊÇNBOµÄÊäÈ룬Òò´Ë»áÔì³Éϸ΢µÄ²»Í¬¡£ÎҸоõ0.05eµÄ²î±ðÔڿɽÓÊܵķ¶Î§¡£
3Â¥2011-03-09 13:56:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by qzhaosdu at 2011-03-09 13:56:51:
ÎÒµÄÀí½âÊÇÕâÑù£¬²»ÖªµÀ¶Ô²»¶Ô£º
µÚÒ»ÖÖËãµÄNBOÊäÈëµÄ²¨º¯ÊýÊÇ×îºóÒ»²½SCFµÄ×îÖÕ²¨º¯Êý£¬¶øµÚ¶þÖÖËãµÄNBO¶ÁÈëµÚÒ»ÖÖµÄ×îºóÒ»²½SCFµÄ×îÖÕ²¨º¯Êý×÷Ϊ³õʼ²Â²â£¬µ«ÊÇÕâʱºò³ÌÐò»¹ÒªËãÒ»²½SCF£¬Õâ¸öSCF×îºó×ÔÇ¢²úÉúµÄ ...

ллָµ¼£¬µ«ÊÇÎÒÓÖÔÚµÚ¶þÖÖµÄËã·¨ÉÏÈ¥µô³õ²Âguess=read ·¢ÏÖ½á¹ûÓëʹÓóõ²ÂµÄ½á¹û»ù±¾Ò»Ñùµ«ÊǺ͵ÚÒ»ÖÖ×ö·¨»¹ÊÇÓвî¾à£¬ÁíÍâÎÒ¸ø³öµÄ0.05eµÄÊDZȽÏСµÄÌåϵ£¬²î¾àÔÚÎÒ¼ÆËãµÄÌåϵ¼Ó´óʱҲÖð½¥¼Ó´ó£¬ÇëÎÊÕ⼸ÖÖËã·¨£¬ÄÄÒ»ÖÖ¸üΪºÏÀíÄØ£¿
4Â¥2011-03-09 16:42:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hustyh0801

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


Çë´ó¼ÒÖ¸µã°¡£¬Ð¡µÜ¼±Ð谡лл´ó¼ÒÁË£¡£¡£¡
5Â¥2011-03-09 21:59:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZHOUQIAOQIAO

½ð³æ (³õÈëÎÄ̳)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
5Â¥: Originally posted by hustyh0801 at 2011-03-09 21:59:38
Çë´ó¼ÒÖ¸µã°¡£¬Ð¡µÜ¼±Ð谡лл´ó¼ÒÁË£¡£¡£¡

Ç×  ÎÒÏëÎÊһϠ ÄúµÄ03 ×Ô´øNBOÂ𠣿£¿£¿
6Â¥2016-04-07 10:10:08
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] Çóµ÷¼Á Ò»Ö¾Ô¸Î÷ÄϽ»Í¨´óѧ085701»·¾³¹¤³Ì 282·Ö +7 ¶à¶à°®³Ôºº±¤ 2026-04-04 7/350 2026-04-05 19:47 by ¸£Å©×Ê»·_»·¾³»ù
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +7 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 7/350 2026-04-05 17:18 by Hdyxbekcb
[¿¼ÑÐ] 266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á +8 ÍÛºôºßºôºß 2026-04-02 9/450 2026-04-05 17:14 by lbsjt
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +12 ²×º£ÇáÖÛe 2026-04-03 13/650 2026-04-04 23:45 by lqwchd
[¿¼ÑÐ] 368Çóµ÷¼Á +5 ½ñ»ªÏ° 2026-04-03 7/350 2026-04-04 18:47 by imissbao
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +4 zhouzhen654 2026-04-03 4/200 2026-04-04 18:10 by Öí»á·É
[¿¼ÑÐ] ×Ü·Ö328ÉúÎïÓëÒ½Ò©¿¼ÊýѧÇóµ÷¼Á +7 aaadim 2026-04-02 9/450 2026-04-03 22:53 by syh9288
[¿¼ÑÐ] 281Çóµ÷¼Á +10 aaawhy 2026-04-03 10/500 2026-04-03 21:42 by lbsjt
[¿¼ÑÐ] 070300Ò»Ö¾Ô¸211£¬312·ÖÇóµ÷¼ÁԺУ +16 С»ÆÑ¼±¦ 2026-03-30 16/800 2026-04-03 19:53 by lijunpoly
[¿¼ÑÐ] 326·ÖÇóµ÷¼Á +3 ÓÚÊǺõÄØ 2026-04-01 5/250 2026-04-03 14:23 by ÓÚÊǺõÄØ
[¿¼²©] É격ÇóÖú +3 Reee1Llll 2026-04-01 3/150 2026-04-02 22:29 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] Ò»Ö¾Ô¸´ó¹¤Ñ§Ë¶£¬Çóµ÷¼Á +4 yub0811 2026-04-02 4/200 2026-04-02 21:36 by °ÙÁéͯ888
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +10 ÔÂÔÂÄñľ 2026-04-01 10/500 2026-04-02 12:57 by wxiongid
[¿¼ÑÐ] 08¿ªÍ·¿´¹ýÀ´£¡£¡£¡ +4 wwwwffffff 2026-03-31 6/300 2026-04-02 11:42 by ¾ùÖµ»Ø¹é
[¿¼ÑÐ] 085410 Ò»Ö¾Ô¸211 22408·ÖÊý359Çóµ÷¼Á +3 123456789qw 2026-03-31 4/200 2026-04-02 00:06 by ÒåÎÄwang
[¿¼ÑÐ] 310·ÖÇóµ÷¼Á +4 ³É¹¦Éϰ¶wang 2026-04-01 4/200 2026-04-01 20:35 by liu823948201
[¿¼ÑÐ] 286Çóµ÷¼Á +5 Sa67890. 2026-04-01 7/350 2026-04-01 19:50 by 6781022
[¿¼ÑÐ] 0855»úе³õÊÔ280Çóµ÷¼Á +3 kazenotori 2026-03-31 3/150 2026-04-01 10:08 by JourneyLucky
[¿¼ÑÐ] ºÏ·ÊÇøÓòÐÔÖØµãÒ»±¾ÕÐÊÕµ÷¼Á +4 6266jl 2026-03-30 8/400 2026-03-31 18:43 by 6266jl
[¿¼ÑÐ] 080500-315·Ö¸´ÊÔµ÷¼Á +9 Éϰ¶3821 2026-03-31 9/450 2026-03-31 17:29 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û