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[½»Á÷] Chem 3D for structural optimization ?

anybody konw Semiempirical calculations  carried out by employing MM2 (Chem 3D) for structural optimization and PM3 (Cauche Company) for orbital analysis?

[ Last edited by csfn on 2008-1-10 at 15:04 ]
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wjmed

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vechov(½ð±Ò+5,VIP+0):thanks very much for your useful help. i'm a layman of this field, do you have some manuals in detail
Óà mm2½øÐа뾭Ñ鼯Ëã£¬ÍÆ¼öÄãʹÓÃMOPAC£¬´Ó1981ÄêÓÉJ. J. P. Stewart¿ªÊ¼¿ª·¢£¬×îÔç»ùÓÚDewarºÍThielµÄNDDO·½·¨¡£ÔÚ·¢²¼ÁËMOPAC 7.0Ö®ºó£¬MOPAC³ÉΪFujitsu¹«Ë¾µÄÉÌÒµÈí¼þFujitsu MOPAC¡£µ«ÊÇ15Äêºó£¬×÷ÕßÔÚMOPAC 7.0µÄ»ù´¡ÉÏÖØÐ¿ªÊ¼ÁË·ÇÉÌÒµ°æ±¾MOPACµÄ¿ª·¢£¬ÓÃFORTRAN 90/95ÓïÑÔ½øÐÐÁ˸Äд£¬²¢¼ÓÈëÁ˺ܶàÐµĹ¦ÄÜ¡£MOPAC 2007£¨¼´MOPAC 7.2£©¹¦ÄÜÏ൱ÓÚÉÌÒµ³ÌÐòFujitsu MOPAC 2002£¬Ôö¼ÓÁËPM6£¬µ«È±ÉÙMINDO/3£¬PM5£¬½âÎöµ¼Êý£¬TomasiÈܼÁÄ£ÐͺÍϵ¼ä´©Ô½¡£
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ÉêÇëµØÖ·£ºhttp://openmopac.net/index.html

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http://www.quantumchemistry.net/Programs/M/200705/452.html

[ Last edited by wjmed on 2008-1-7 at 15:29 ]
Timeandtidewaitsfornoman!
2Â¥2008-01-07 15:18:43
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