±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 468  |  »Ø¸´: 5

superAchung

Í­³æ (³õÈëÎÄ̳)

[ÇóÖú] ÄÜ·ñÉÔ΢¿´Ò»ÏÂß@‚€™n°¸

http://www.sg-chem.net/swizard/CrF6.txt
?@???? swizard ?W??????? HOMO+n -> LUMO+n ????????? % ???????S?w??C?? or ????? ??¦Ì???????????1...  ????¦Ë??

[ Last edited by zhou2009 on 2011-8-16 at 08:48 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

jjf_sxnu

Í­³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

superAchung(½ð±Ò+5): 2011-08-15 23:45:01
ÎÒºÍÒ»¸ö²©Ê¿ÉúÌÖÂÛ¹ý´ËÎÊÌ⣬Ëý¸æËßÎÒ˵ÊÇÔÚSWIZARDÈí¼þÖÐÓÐһѡÏÀàËÆÒ»¸öCUTOFFÖµµÄ¶«Î÷£¬¾ö¶¨±ÈÕâһֵСµÄ³É·ÖδÏÔÊÓ£¬ËùÒÔ¼ÓÆðÀ´×ܲ»µÈÓÚ1.ͨ¹ýÐÞ¸ÄÕâ¸öÖµ£¬¿ÉÒÔ½Ó½ü1µÄ¡£²»¹ýÀÏʵ˵£¬ÎÒûÓÐÓùýÕâ¸öÈí¼þ¡£
2Â¥2011-08-15 23:39:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

superAchung

Í­³æ (³õÈëÎÄ̳)

¿ÉÕˆ½ÌһϠ   ¿ÉÒÔÓÉ gaussian µÄÝ”³ö™n  ×ÔÐÐÓ‹Ëã†á?
3Â¥2011-08-15 23:45:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jjf_sxnu

Í­³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

superAchung(½ð±Ò+5): 2011-08-16 00:41:17
superAchung(½ð±Ò+5): 2011-08-25 22:32:04
ÍêÈ«¿ÉÒԵģ¬ÎÒ²»ÖªµÀswizardÖвÉÓõÄÊÇÄÄÒ»ÖÖ·ÖÅä·½°¸£¬Èç¹ûÄãÓÃ×î¼òµ¥µÄSCPA·½°¸£¬¿ÉÒÔ½áºÏpop=all£¬Í¨¹ý×Ô¼º¼ÆËã¹ìµÀϵÊýƽ·½À´È·¶¨Ã¿Ò»¸ö¹ìµÀµÄ¹±Ïס£¾ßÌåÄã¿ÉÒÔ¿´Ò»ÏÂaomixµÄmanual.
4Â¥2011-08-15 23:57:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

superAchung

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by jjf_sxnu at 2011-08-15 23:57:15:
ÍêÈ«¿ÉÒԵģ¬ÎÒ²»ÖªµÀswizardÖвÉÓõÄÊÇÄÄÒ»ÖÖ·ÖÅä·½°¸£¬Èç¹ûÄãÓÃ×î¼òµ¥µÄSCPA·½°¸£¬¿ÉÒÔ½áºÏpop=all£¬Í¨¹ý×Ô¼º¼ÆËã¹ìµÀϵÊýƽ·½À´È·¶¨Ã¿Ò»¸ö¹ìµÀµÄ¹±Ïס£¾ßÌåÄã¿ÉÒÔ¿´Ò»ÏÂaomixµÄmanual.

¿ÉϧŸo·¨ÏÂÝd aomix ´ËÜ›ów ~"~...
swizard ËÆºõŸo·¨¸ü¸Ä
5Â¥2011-08-16 00:15:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡ï ¡ï ¡ï
zhou2009(½ð±Ò+3): 2011-08-16 08:52:05
ÄÇЩÐÅÏ¢ÔÚ¸ß˹×ö¼¤·¢Ì¬¼ÆËãÊǾͻáÖ±½ÓÊä³ö³öÀ´£¬swizardÖ»²»¹ýÊÇÕûÀíÁËһϸñʽ°ÕÁË£¬²¢Ã»ÓÐÈ¥ÖØÐ¼ÆËã¡£
¸ß˹ÖÐĬÈϽ«ÏµÊý´óÓÚ0.1µÄԾǨģʽ´òÓ¡³öÀ´£¬Èç¹ûÏëµ÷Õûcutoff£¬¿ÉÒÔÓÃIOp(9/40=x)Ñ¡Ï´óÓÚ10^-xµÄģʽ¶¼»á´òÓ¡¡£
SCPAÊÇÓÃÀ´×öµçºÉµÄ²¼¾Ó·ÖÎöµÄ£¬ºÍswizardÉæ¼°µÄÄÚÈÝÍêÈ«²»ÊÇÒ»»ØÊ¡£
6Â¥2011-08-16 01:28:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ superAchung µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 343Çóµ÷¼Á +8 °®î¿°í 2026-03-29 8/400 2026-04-03 22:19 by –¹Æ?
[¿¼ÑÐ] 350Ò»Ö¾Ô¸±±¾©º½¿Õº½Ìì´óѧ08500²ÄÁÏ¿ÆÑ§Ó빤³ÌÇóµ÷¼Á +4 kjnasfss 2026-04-03 4/200 2026-04-03 22:18 by dongzh2009
[¿¼ÑÐ] 297Çóµ÷¼Á +9 ljy20040718£¡ 2026-04-03 10/500 2026-04-03 21:39 by à£à£à£0119
[¿¼ÑÐ] 303Çóµ÷¼Á +9 DLkz1314. 2026-03-30 9/450 2026-04-03 18:34 by lsÁõ˧
[¿¼ÑÐ] 301Çóµ÷¼Á +15 ÂæÍÕÄÐÈË 2026-04-02 15/750 2026-04-03 18:26 by lsÁõ˧
[¿¼ÑÐ] 271·ÖÇóµ÷¼ÁѧУ +10 zph158488£¡ 2026-04-02 10/500 2026-04-03 14:31 by 1753564080
[¿¼ÑÐ] 274Çóµ÷¼Á +10 Ѧ¶¨Ú̵Ļ¢¡£ 2026-04-01 10/500 2026-04-03 10:13 by tianyyysss
[¿¼ÑÐ] 338Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄÜÔ´¶¯Á¦£¬ÍâÓïÊÇÈÕÓï203 +5 zzz£¬£¬r 2026-04-02 5/250 2026-04-03 09:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] »¯Ñ§070300-×Ü·Ö378-Çóµ÷¼Á +5 ŲÒÎ×ÓµÄÅÝÅÝÌÇ 2026-04-02 5/250 2026-04-02 22:20 by ZXlzxl0425
[¿¼ÑÐ] 296Çóµ÷¼Á +4 sdhu 2026-04-02 4/200 2026-04-02 21:29 by baoball
[¿¼ÑÐ] Çóµ÷¼Á +7 Aniyaio 2026-04-02 7/350 2026-04-02 16:42 by zzsw+
[¿¼ÑÐ] ÄÜÔ´¶¯Á¦ µ÷¼Á +3 ²»ÆÆ²»Á¢0 2026-04-02 3/150 2026-04-02 12:46 by ffffjjjj
[¿¼ÑÐ] 285Çóµ÷¼Á +7 AZMK 2026-03-30 13/650 2026-04-01 17:00 by Æß¶È²»ÐÅÈÎ
[˶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] Çóµ÷¼Á£¬Ò»Ö¾Ô¸±±ÁÖʳƷÓëÓªÑø095500£¬301·Ö£¬ÒѹýÁù¼¶£¬ÓпÆÑо­Àú +4 ¿ìÀÖ´¢Ðî¹Þ 2026-03-31 4/200 2026-04-01 09:26 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£º085600²ÄÁÏÓ뻯¹¤£¬¿¼²Ä¿Æ»ù£¬×Ü·Ö319 +17 678lucky 2026-03-31 21/1050 2026-04-01 01:40 by 1018329917
[¿¼ÑÐ] Çó»¯Ñ§µ÷¼Á +12 wulanna 2026-03-28 12/600 2026-03-31 16:38 by 690616278
[¿¼ÑÐ] 353Çóµ÷¼Á +3 ½­ÉÏ·ã_26 2026-03-28 3/150 2026-03-31 15:53 by jp9609
[¿¼ÑÐ] 08¹¤¿ÆÇóµ÷¼Á286 +5 tgs_001 2026-03-28 5/250 2026-03-31 08:18 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐʦ·¶»¯Ñ§332·ÖÇóµ÷¼Á +3 Lyy930824@ 2026-03-29 3/150 2026-03-30 20:15 by DHUSHUAI
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û