±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 425  |  »Ø¸´: 1

ZJboy

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ΪºÎËã²»Á˵âÀë×ÓµÄNBOµçºÉ£¿

ÈçÌ⣬ÊäÈëÎļþÈçÏ£º
%mem=2000MW
%nproc=32
%chk=I-NBO.chk
#p b3lyp/genecp guess=read geom=check pop=(full,NBOread)

****

-1 1

I 0
SDD
****

I 0
SDD


лл¡£Ö»Äܵõ½MullikenµçºÉ
»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

yanrding

½ð³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï ¡ï ¡ï
ZJboy(½ð±Ò+1): лл²ÎÓë
ZJboy: ½ð±Ò+2, лл¡£ÒѸġ£ 2012-12-30 13:42:41
gmy1990: ½ð±Ò+2 2012-12-30 15:04:47
²éÒ»ÏÂpop¹Ø¼ü´Ê£¬
pop=(full,NBOread) ¸ÄΪ pop=nbo¾Í¿ÉÒÔÁË¡£
2Â¥2012-12-30 11:45:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ZJboy µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ѧ˶»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Ò»Ö¾Ô¸Öйúº£Ñó´óѧ320+Çóµ÷¼Á +9 ÅûÐÇºÓ 2026-04-02 9/450 2026-04-07 12:53 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 0702ÎïÀíѧѧ˶299Çóµ÷¼Á +3 ÆîÆâÁ¬ 2026-04-06 3/150 2026-04-07 12:48 by Сľ³ægyh
[¿¼ÑÐ] 304Çóµ÷¼Á£¨085602£¬¹ýËļ¶£¬Ò»Ö¾Ô¸985£© +19 »¯¹¤ÈË999 2026-04-04 19/950 2026-04-07 12:48 by flydream1314
[ÂÛÎÄͶ¸å] Decision: Revise for Editor»¹»áËÍÉóÂð 100+3 CccccccccFD 2026-04-04 5/250 2026-04-07 10:58 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +10 ÏàÐűػá¹ââÍòÕ 2026-04-06 13/650 2026-04-07 08:57 by ·Ä´óÑîÀÏʦ
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶311·ÖÇóµ÷¼Á +12 Áº¸»¹óÏÕÖÐÇó 2026-04-04 12/600 2026-04-06 22:54 by chenzhimin
[¿¼ÑÐ] ÍÁľˮÀûר˶276·ÖÇóµ÷¼Á +3 ÎÒÏëÉÏѧ£¡£¡6 2026-04-05 6/300 2026-04-06 18:51 by ÎÒÏëÉÏѧ£¡£¡6
[¿¼ÑÐ] 385·Ö ÉúÎïѧ£¨071000£©Çóµ÷¼Á +12 qf626 2026-04-01 12/600 2026-04-06 17:36 by 52305043001
[¿¼ÑÐ] Çóµ÷¼Á£¡ÉúÎïÓëҽҩר˶ +5 Äæ×ªÂ½ÏÈÉú 2026-04-01 6/300 2026-04-06 12:49 by lys0704
[¿¼ÑÐ] ר˶304ÕÒµ÷¼Á£¬Ò»Ïß³ÇÊÐ×îºÃ +3 ÀîlslÀî 2026-04-05 3/150 2026-04-06 12:16 by ffffjjjj
[¿¼ÑÐ] »¯Ñ§µ÷¼Á +17 °¬Ö¾ºã 2026-04-03 18/900 2026-04-06 07:10 by jj987
[¿¼ÑÐ] ±¾¿Æ211 ·ÖÊý293ÇëÇóµ÷¼Á +4 Á«²Ë¾ÍÊÇź°É 2026-04-01 4/200 2026-04-04 22:32 by hemengdong
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á£¬326·Ö +6 Áõīī 2026-04-04 6/300 2026-04-04 19:44 by ÌÆãå¶ù
[ÂÛÎÄͶ¸å] ÇóÎÄÏ× 5+3 ys879651$ 2026-04-02 3/150 2026-04-04 17:22 by bobvan
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 279Çóµ÷¼Á +5 ¸µÎÄÇï 2026-04-02 5/250 2026-04-02 18:10 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] 318Çóµ÷¼Á +3 óÆÐÐÖÂÔ¶. 2026-03-31 4/200 2026-04-02 15:56 by Jaylen.
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿ÐÂÄÜÔ´²ÄÁϱ¾¿Æ£¬Ò»Ö¾Ô¸211£¬³õÊÔ321 +6 Çóµ÷¼ÁѧУ£¬ 2026-04-02 6/300 2026-04-02 09:41 by Çç¿Õ210210
[¿¼ÑÐ] 348»·¾³¹¤³Ìµ÷¼Á +3 ÎâÑå׿24k 2026-04-01 3/150 2026-04-02 09:14 by nanaliuyun
[¿¼ÑÐ] ʳƷѧ˶362Çóµ÷¼Á +3 xuanxianxian 2026-04-01 3/150 2026-04-01 21:05 by °¡Àî999
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û