²é¿´: 1196  |  »Ø¸´: 6

qdykswang

½ð³æ (ÖøÃûдÊÖ)

[½»Á÷] MOPACÈí¼þʹÓý»Á÷ ÒÑÓÐ2È˲ÎÓë

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.

http://openmopac.net/index.html


[ Last edited by qdykswang on 2013-10-10 at 23:21 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

»¯Ñ§¹¤³Ì+¸ß·Ö×Ó
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhglxjt

Òø³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÇëÎÊMOPAC2012ÊDz»ÊDz»ÄÜÔÚwin7ϵͳÖа²×°ºÍʹÓÃÄØ£¿
×ÔÇ¿²»Ï¢
2Â¥2013-11-14 21:13:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qdykswang

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by zhglxjt at 2013-11-14 21:13:55
ÇëÎÊMOPAC2012ÊDz»ÊDz»ÄÜÔÚwin7ϵͳÖа²×°ºÍʹÓÃÄØ£¿

ÎÒ°²×°ÔÚXPϵͳ,win7Ó¦¸Ã¿ÉÒÔ,2012ÄêµÄÈí¼þ±È½ÏÐÂ.
»¯Ñ§¹¤³Ì+¸ß·Ö×Ó
3Â¥2013-11-14 21:27:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

29050801

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by qdykswang at 2013-11-14 21:27:06
ÎÒ°²×°ÔÚXPϵͳ,win7Ó¦¸Ã¿ÉÒÔ,2012ÄêµÄÈí¼þ±È½ÏÐÂ....

Â¥Ö÷MOPAC×ö½á¹¹ÓÅ»¯Ö®ºó
ÇëÎÊ£¬ÔõôµÃµ½ÓÅ»¯µÄpdbÎļþÊý¾ÝÄØ£¿
¸öÈËÖ÷Ò³http://cnrdn.com/pXg5
4Â¥2014-01-08 20:12:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qdykswang

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by 29050801 at 2014-01-08 20:12:03
Â¥Ö÷MOPAC×ö½á¹¹ÓÅ»¯Ö®ºó
ÇëÎÊ£¬ÔõôµÃµ½ÓÅ»¯µÄpdbÎļþÊý¾ÝÄØ£¿...

ÎÒÓÃGABEDIT½¨Ä£Èí¼þ½¨Á¢³õʼ¼¸ºÎ½á¹¹,ÓÃMOPACÓÅ»¯ºó,ÔÙÓÃGABEDITת»¯³É¸÷ÖÖ¸ñʽµÄÎļþÊý¾Ý.

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

»¯Ñ§¹¤³Ì+¸ß·Ö×Ó
5Â¥2014-01-09 09:22:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

29050801

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ëͺ컨һ¶ä
ÒýÓûØÌû:
5Â¥: Originally posted by qdykswang at 2014-01-09 09:22:25
ÎÒÓÃGABEDIT½¨Ä£Èí¼þ½¨Á¢³õʼ¼¸ºÎ½á¹¹,ÓÃMOPACÓÅ»¯ºó,ÔÙÓÃGABEDITת»¯³É¸÷ÖÖ¸ñʽµÄÎļþÊý¾Ý....

¸Ðл£¡
Õâ¾ÍÈ¥¿´Ò»ÏÂGABEDITÈí¼þ
¸öÈËÖ÷Ò³http://cnrdn.com/pXg5
6Â¥2014-01-09 14:46:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qdykswang

½ð³æ (ÖøÃûдÊÖ)

ÇëÎʶÔhttp://www.sparkle.pro.br/tutorial/geometryÄÚµÄglobal geometry minimum²¿·Ö¹ØÓÚÈçºÎËæ»ú²úÉú²»Í¬¼¸ºÎ¹¹Ð͵ÄÄÚÈÝÊÔÑé¹ýÂð£¿ÔõÃ´Ëæ»ú²úÉúµÄ¹¹Ðͺܲ»¿¿Æ×ÄØ£¿
»¯Ñ§¹¤³Ì+¸ß·Ö×Ó
7Â¥2014-04-23 14:15:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ qdykswang µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ²ÄÁÏÓ뻯¹¤326·Ö£¬Çóµ÷¼Á +3 wujinrui1 2026-02-28 3/150 2026-03-02 16:36 by chuocheng
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤µ÷¼Á +12 ½ñÏIJ»ÏÄ 2026-03-01 14/700 2026-03-02 16:09 by ½ñÏIJ»ÏÄ
[¿¼ÑÐ] 289Çóµ÷¼Á +4 yangæÃ 2026-03-02 4/200 2026-03-02 14:31 by ÏòÉϵÄÅÖ¶«
[¿¼ÑÐ] ½­ËÕʡũ¿ÆÔºÕе÷¼Á1Ãû +4 Qwertyuop 2026-03-01 4/200 2026-03-02 14:27 by Éý¸ñ°¢´ï
[¿¼ÑÐ] 282Çóµ÷¼Á +4 2103240126 2026-03-02 5/250 2026-03-02 13:45 by littlehu66
[¿¼ÑÐ] 338Çóµ÷¼Á +3 18162027187 2026-03-02 3/150 2026-03-02 13:12 by houyaoxu
[¿¼ÑÐ] 291 Çóµ÷¼Á +3 »¯¹¤2026½ì±ÏÒµÉ 2026-03-02 3/150 2026-03-02 12:55 by houyaoxu
[¿¼ÑÐ] 26¿¼Ñб¨¿¼Î÷¹¤´ó²ÄÁÏ308·ÖÇóµ÷¼Á +4 weizhong123 2026-03-01 4/200 2026-03-02 12:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 275Çóµ÷¼Á +4 Ã÷Ô¶Çóѧ 2026-03-01 4/200 2026-03-02 12:45 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +14 February_Feb 2026-03-01 16/800 2026-03-02 11:17 by yuchj
[¿¼ÑÐ] »¯¹¤×¨Ë¶342£¬Ò»Ö¾Ô¸´óÁ¬Àí¹¤´óѧ£¬Çóµ÷¼Á +6 kyf»¯¹¤ 2026-02-28 7/350 2026-03-02 10:56 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +6 °®²Áº¹µÄ¿ÉÀÖ±ù 2026-02-28 7/350 2026-03-02 10:42 by Jy?
[¿¼ÑÐ] ²ÄÁϹ¤³Ì269Çóµ÷¼Á +3 °×´Ìõ 2026-03-02 3/150 2026-03-02 09:25 by Ò»ÐݸçFU
[»ù½ðÉêÇë] ³É¹ûϵͳ·ÃÎÊÁ¿´ó£¬ÇëһСʱºóÔÙ³¢ÊÔ¡£---NSFCɶʱºòºÃŶ£¬ÒѾ­Á½ÌìÕâÑùÁË +4 NSFC2026ÎÒÀ´ÁË 2026-02-28 4/200 2026-03-01 22:37 by ÌúÃÅ˨
[˶²©¼ÒÔ°] ²©Ê¿×Ô¼ö +7 ¿ÆÑй·111 2026-02-26 11/550 2026-03-01 22:24 by ÕÜÆ½L
[¿¼ÑÐ] 272Çóµ÷¼Á +6 ÌïÖÇÓÑ 2026-02-28 6/300 2026-03-01 21:40 by ¹«èªåÐÒ£
[¿¼ÑÐ] 306·Ö²ÄÁϵ÷¼Á +4 chuanzhu´¨Öò 2026-03-01 5/250 2026-03-01 19:48 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 291·Ö¹¤¿ÆÇóµ÷¼Á +9 science¶ö¶ö 2026-03-01 10/500 2026-03-01 18:55 by 18137688336
[¿¼ÑÐ] 290Çóµ÷¼Á +9 ²ÄÁÏר˶µ÷¼Á£» 2026-02-28 11/550 2026-03-01 17:21 by sunny81
[¿¼ÑÐ] 085600²ÄÁϹ¤³ÌÒ»Ö¾Ô¸Öпƴó×Ü·Ö312Çóµ÷¼Á +8 ³ÔÏüÒ¹1 2026-02-28 10/500 2026-02-28 20:27 by L135790
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û