±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1013  |  »Ø¸´: 6
¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û3´Î£¬×÷ÕßsnoopyzhaoÔö¼Ó½ð±Ò 2.25 ¸ö
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

[×ÊÔ´] ¡¾·ÖÏí¡¿AIMALL£¬½øÐÐ AIM ·ÖÎöµÄÓÖÒ»ºÃÓÃÈí¼þ

´Ó CCL µÄÓʼþÁбíÉÏÁ˽⵽£¬AIMALL Õâ¸öÈí¼þ¿ÉÒÔ´Ó g03 Formatted Checkpoint File (fchkfile) ÖлñÈ¡ .wfn Îļþ£¬È»ºó½øÐÐ AIM ·ÖÎö£¬¹¦ÄÜÉÏÃæËÆºõ±È aimpac ÓÐÁËһЩ¸Ä½ø£¬ËùÒÔÔÚÕâÀïÍÆ¼öһϡ£

ÆäÖ÷Ò³ÔÚ£º

http://aim.tkgristmill.com/

Overview of How AIMAll Works:

    * Launch AIMQB (aimqb.exe) and you will be asked to select an AIM wavefunction file (wfnfile) or a g03 Formatted Checkpoint File (fchkfile) using a standard Windows filedialog, with various additional option controls.
    * If an fchkfile was specified, then a wfnfile having the same base name will automatically be created from it.
    * After you select a wfnfile or fchkfile, AIMQB will automatically run AIMExt (aimext.exe) to find and characterize all of the critical points of the electron density in the molecule and generate a set of atomic input files (inpfiles) as well as a crtfile and mgpfile.
    * AIMQB will then automatically run AIMInt (aimint.exe) for each inpfile to produce a corresponding set of intfiles.
    * AIMQB will then automatically run AIMSum (aimsum.exe) to generate a sumfile.
    * The results of interest to most users are in the sumfile, which is written to be self-explanatory.
    * In the event that integration results for one or more atoms are not sufficiently accurate, you can rerun AIMQB for just those atoms, using the "Atoms to Calculate" field and different integration options (for example, using the "Promega (1st-Order)" basin integration method instead of the default "Proaim" method).  When the rerun of AIMQB is finished the sumfile will automatically be updated to include the results for the newly calculated atoms.

[ Last edited by xuefei06 on 2008-12-27 at 23:43 ]
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangf811

Í­³æ (СÓÐÃûÆø)


½ñÌìÀÏʦ¾ÍÈÃÎÒÑо¿Õâ¸öÈí¼þ£¬Äܲ»ÄܶàÌṩЩѧϰӦÓõÄÐÅÏ¢
3Â¥2008-11-01 16:14:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

hbinjm

ľ³æ (ÖøÃûдÊÖ)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

¿´µ½ÁËһЩÎÄÕÂÔÚÓÃÕâ¸öÈí¼þ£¬µ«²»ÖªµÀÔõô·ÖÎöSUMÎļþ£¬Â¥Ö÷ÄÜ·ñ¾Ù¸öÏêϸµÄÀý×Ó£¿
2Â¥2008-10-28 03:49:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÒýÓûØÌû:
Originally posted by wangf811 at 2008-11-1 16:14:
½ñÌìÀÏʦ¾ÍÈÃÎÒÑо¿Õâ¸öÈí¼þ£¬Äܲ»ÄܶàÌṩЩѧϰӦÓõÄÐÅÏ¢

¹ØÓÚ aim£¬×îºÃµÄ×ÊÁϿ֞ÍÊÇ£ºhttp://www.chemistry.mcmaster.ca/aim/aim_0.html
4Â¥2008-11-11 19:54:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡î ÎÞÐǼ¶ ¡ï Ò»ÐǼ¶ ¡ï¡ï¡ï ÈýÐǼ¶ ¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +3 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 4/200 2026-04-03 21:40 by liucky
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +6 СÄô°®Ñ§Ï° 2026-04-03 6/300 2026-04-03 20:46 by zhq0425
[¿¼ÑÐ] Çóµ÷¼Á +8 akdhjs 2026-04-03 8/400 2026-04-03 18:17 by ´÷άING
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ²ÄÁÏÓ뻯¹¤×¨Ë¶£¬Ó¢¶þÊý¶þ342·Ö£¬ÇóÀÏʦÊÕÁô +17 v12abo 2026-04-02 18/900 2026-04-03 16:38 by lijunpoly
[¿¼ÑÐ] 321Çóµ÷¼Á +10 ÈÏÕæÇóÉÏѧ 2026-04-02 10/500 2026-04-03 16:17 by lijunpoly
[¿¼ÑÐ] 285Çóµ÷¼Á +6 FZAC123 2026-03-30 6/300 2026-04-03 12:22 by xingguangj
[¿¼ÑÐ] ÉúÎïѧ˶341Çóµ÷¼Á +4 ÄãЦÆðÀ´ÏñÔÆ¶ä 2026-04-03 4/200 2026-04-03 10:32 by macy2011
[¿¼²©] É격ÇóÖú +3 Reee1Llll 2026-04-01 3/150 2026-04-02 22:29 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] 085602»¯¹¤Çóµ÷¼Á£¨331·Ö£© +9 111@127 2026-03-30 9/450 2026-04-02 20:00 by dick_runner
[¿¼ÑÐ] »·¾³¹¤³Ì297·ÖÇóµ÷¼ÁÒ»Ö¾Ô¸º¼¸ßÔº +15 GENJIOW 2026-03-31 16/800 2026-04-02 17:56 by cyh¡ª315
[¿¼ÑÐ] Çóµ÷¼Á +7 Aniyaio 2026-04-02 7/350 2026-04-02 16:42 by zzsw+
[¿¼ÑÐ] 318Çóµ÷¼Á +3 óÆÐÐÖÂÔ¶. 2026-03-31 4/200 2026-04-02 15:56 by Jaylen.
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358 +3 cs0106 2026-04-02 5/250 2026-04-02 11:37 by olim
[¿¼ÑÐ] 07ÉúÎïѧÇóµ÷¼Á һ־Ըͬ¼Ã´óѧ359·Ö +3 LAMC. 2026-03-30 3/150 2026-04-02 10:26 by 18828373951
[¿¼ÑÐ] ²ÄÁÏר˶306Ó¢Ò»Êý¶þ +7 z1z2z3879 2026-03-31 7/350 2026-04-01 14:50 by ZXlzxl0425
[¿¼ÑÐ] 262Çóµ÷¼Á +9 ÀøÖ¾Ò»¶¨·¢ÎÄÕ 2026-03-31 10/500 2026-04-01 12:22 by sunshine0013
[¿¼ÑÐ] »¯Ñ§0703 µ÷¼Á 306·Ö Ò»Ö¾Ô¸211 +12 26ÒªÉϰ¶ 2026-03-28 12/600 2026-04-01 11:10 by chemdavid
[˶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] 254²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +3 º²¶¬ÁÖéª 2026-03-30 4/200 2026-03-31 17:53 by yishunmin
[¿¼ÑÐ] 085600£¬×¨Òµ¿Î»¯¹¤Ô­Àí£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-03-29 6/300 2026-03-31 10:03 by ÂÈ»¯ÑÇÏõõ£
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û