±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1418  |  »Ø¸´: 2
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

sxchen

гæ (³õÈëÎÄ̳)

[ÇóÖú] NTO·ÖÎö¾ßÌå¸ÃÔõôÓã¿

±¾È˳õѧ£¬ÐèÒªÓõ½NTO£¨×ÔȻԾǨ¹ìµÀ£©·ÖÎö£¬¸ÕÈëÃŲ»Ì«»áÓã¬ÊÔÁËһϣ¬ÕâÊDZ¾È˵Äroute section:
  # wb97xd/6-31++g** td(nstates=10) density=transition=10 pop=(saveNTO,N
TO)
±¾À´ÊÇÏë¼ÆËãǰʮ¸öµÄ£¬µ«¿´ÁËһϽá¹û£¬Ã²ËÆÖ»ÓеÚÊ®¸ö¼¤·¢Ì¬£¬Èç¹ûÏë¼ÆËã¶à¸ö¼¤·¢Ì¬µÄ×ÔȻԾǨ¹ìµÀ¸ÃÔõô°ì£¿

PS£º²»ÖªµÀÊäÈ벿·ÖÊÇ·ñÕýÈ·£¬Ï£Íû¸ßÊÖ¸øÓèÖ¸µã£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

sxchen

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by 070241078 at 2012-03-29 17:50:59:
density=transition=10 ÊDz»ÊÇÕâ¸öÓÐÎÊÌâѽ£¿nstates=10ÒѾ­Ö¸Ã÷10¸ö̬ÁË
żҲ²»ÊǺÜרҵµÄ

Ã²ËÆÖ»ÄÜÒ»´Î¼ÆËãÒ»¸ö¼¤·¢Ì¬£¬µ«ÊÇÈç¹ûÒªÊ¡È¥ÖØÐ¼ÆËãTD£¬²»ÖªµÀ¸ÃÔõôËã
3Â¥2012-03-30 13:47:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 3 ¸ö»Ø´ð

070241078

½ð³æ (СÓÐÃûÆø)

density=transition=10 ÊDz»ÊÇÕâ¸öÓÐÎÊÌâѽ£¿nstates=10ÒѾ­Ö¸Ã÷10¸ö̬ÁË
żҲ²»ÊǺÜרҵµÄ
2Â¥2012-03-29 17:50:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 22408 359·Öµ÷¼Á +3 Qshers 2026-03-27 3/150 2026-03-27 12:22 by wxiongid
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬335·Ö£¬0856£¬Çóµ÷¼ÁԺУºÍµ¼Ê¦ +4 Çã____Ïô 2026-03-27 5/250 2026-03-27 11:52 by zhshch
[¿¼ÑÐ] ¿¼Ñе÷¼Á +10 ºôºô£¿~+123456 2026-03-24 10/500 2026-03-27 11:46 by wangjy2002
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£´ó085600£¬310·ÖÇóµ÷¼Á +5 Àîäì¿É 2026-03-26 5/250 2026-03-27 11:14 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] Çóµ÷¼Á323²ÄÁÏÓ뻯¹¤ +7 1124361 2026-03-24 7/350 2026-03-27 10:22 by wangjy2002
[¿¼ÑÐ] 276Çóµ÷¼Á¡£ÓаëÄêµç³ØºÍ°ëÄê¸ß·Ö×Óʵϰ¾­Àú +10 ²ÄÁÏѧ257Çóµ÷¼Á 2026-03-23 11/550 2026-03-27 10:13 by YCIT- LHL
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-26 3/150 2026-03-26 19:57 by nihaoar
[¿¼ÑÐ] Çóµ÷¼Á +8 Auroracx 2026-03-22 8/400 2026-03-26 19:55 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ±±¿Æ281ѧ˶²ÄÁÏÇóµ÷¼Á +17 tcxiaoxx 2026-03-20 19/950 2026-03-26 16:04 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 296Çóµ÷¼Á +5 www_q 2026-03-20 5/250 2026-03-26 12:56 by 3Strings
[¿¼ÑÐ] 291 Çóµ÷¼Á +7 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 8/400 2026-03-26 11:25 by AlenQIN.
[¿¼ÑÐ] »¯Ñ§µ÷¼ÁÒ»Ö¾Ô¸ÉϺ£½»Í¨´óѧ336·Ö-±¾¿ÆÉϺ£211 +4 СÓã°®Óлú 2026-03-25 4/200 2026-03-26 10:19 by aa331100
[¿¼ÑÐ] 299Çóµ÷¼Á +4 15188958825 2026-03-25 4/200 2026-03-25 22:56 by 418490947
[¿¼ÑÐ] 290·Öµ÷¼ÁÇóÖú +3 ¼ªÏéÖ¹Ö¹³Â 2026-03-25 3/150 2026-03-25 19:58 by barlinike
[¿¼ÑÐ] Çóµ÷¼Á +3 ÀîÀî²»·þÊä 2026-03-25 3/150 2026-03-25 13:03 by cmz0325
[¿¼ÑÐ] 282Çóµ÷¼Á +3 wcq131415 2026-03-24 3/150 2026-03-25 12:16 by userper
[¿¼ÑÐ] 307Çóµ÷¼Á +3 ÓàÒâÇä 2026-03-21 6/300 2026-03-24 15:03 by ÓàÒâÇä
[¿¼ÑÐ] 269Çóµ÷¼Á +4 ÎÒÏë¶ÁÑÐ11 2026-03-23 4/200 2026-03-23 21:25 by pswait
[¿¼ÑÐ] 070300£¬Ò»Ö¾Ô¸±±º½320Çóµ÷¼Á +3 Jerry0216 2026-03-22 5/250 2026-03-23 09:16 by ¡£¡£ÌÃÌÃ
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ·ï»ËÔº¶¡Õæ 2026-03-20 3/150 2026-03-21 10:27 by luoyongfeng
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û