±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 424  |  »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] 265Çóµ÷¼Á +9 Сľ³æ085600 2026-04-06 9/450 2026-04-06 22:34 by chenzhimin
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +4 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 9/450 2026-04-06 20:35 by lin-da
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 348·Ö +7 °¦ÎÒ³¬ÕæÃ»ÕÐÁË 2026-04-06 7/350 2026-04-06 19:50 by lijunpoly
[¿¼ÑÐ] 301Çóµ÷¼Á +7 ϸ°ûÏà¹Øµ°°× 2026-04-03 7/350 2026-04-06 11:47 by lijunpoly
[¿¼ÑÐ] Ò»Ö¾Ô¸C9µÄ»¯Ñ§¹¤³Ì£¨085602£© 340·Ö£¬¸Ð¾õУÄÚµ÷¼ÁÎÞÍû£¬Çóµ÷¼Á +12 ÍòÊÂÒËÕé 2026-04-04 12/600 2026-04-06 07:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©086000µ÷¼ÁÒ»Ö¾Ô¸Î÷±±Å©ÁÖ320·Ö +3 ÃÀÃÀŮʿ 2026-04-03 3/150 2026-04-05 21:55 by ѧԱ8dgXkO
[¿¼ÑÐ] 277Çóµ÷¼Á +5 ¿¼Ñе÷¼Álxh 2026-04-05 5/250 2026-04-05 19:03 by chy09050039
[¿¼ÑÐ] ¹¤¿ÆÇóµ÷¼Á +15 11ggg 2026-04-03 15/750 2026-04-05 16:24 by zzx2138
[¿¼ÑÐ] 358Çóµ÷¼Á +7 Çïgk 2026-04-04 7/350 2026-04-05 13:29 by huangmoli
[¿¼ÑÐ] 323Çóµ÷¼Á£¨¼ÆËã»úÊÓ¾õºÍ´óÄ£ÐÍÏîÄ¿¾­Àú£© +3 chaoxiicy 2026-03-31 3/150 2026-04-05 10:33 by zhq0425
[¿¼ÑÐ] µ÷¼Á +8 ÐܶþÏëÉϰ¶ 2026-04-04 8/400 2026-04-05 05:27 by houyaoxu
[¿¼ÑÐ] 321Çóµ÷¼Á +6 ÈÏÕæÇóÉÏѧ 2026-04-03 6/300 2026-04-04 19:51 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏÅ©090401£¬268£¬Çóµ÷¼Á +5 һľÄñÈ» 2026-04-04 5/250 2026-04-04 17:07 by babysonlkd
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ289·Ö +15 ˶ÐǸ° 2026-04-03 15/750 2026-04-04 01:01 by userper
[¿¼ÑÐ] ¿¼Ñе÷¼Á +8 ²»°®ºÈÒûÁÏ 2026-04-03 8/400 2026-04-03 16:40 by Mistake-J
[¿¼ÑÐ] ²ÄÁÏ340·Öµ÷¼Á +7 ÏÄÒ¹Íí·ç_long 2026-04-02 9/450 2026-04-02 21:20 by dongzh2009
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +10 ÔÂÔÂÄñľ 2026-04-01 10/500 2026-04-02 12:57 by wxiongid
[¿¼ÑÐ] 0856³õÊÔ324·ÖÇóµ÷¼Á +6 ÏëÉÏѧÇóµ÷ 2026-04-01 6/300 2026-04-02 11:42 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 085410 Ò»Ö¾Ô¸211 22408·ÖÊý359Çóµ÷¼Á +3 123456789qw 2026-03-31 4/200 2026-04-02 00:06 by ÒåÎÄwang
[¿¼ÑÐ] ʡ˫һÁ÷ÖØµãÒ»±¾´óѧÕÐÊÕµ÷¼Á +4 wwwwffffff 2026-03-31 7/350 2026-04-01 15:23 by wwwwffffff
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û