±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2989  |  »Ø¸´: 20
¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û15´Î£¬×÷ÕßgaofengccriÔö¼Ó½ð±Ò 11 ¸ö
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

gaofengccri

ľ³æ (ÕýʽдÊÖ)


[×ÊÔ´] ¡¾·ÖÏí¡¿¼ÆËã»ú»¯Ñ§¼°»¯Ñ§Èí¼þÍøÕ¾´óÈ«

http://www.chem.ac.ru/Chemistry/Soft/ »¯Ñ§Èí¼þÍøÖ·ÁÐ±í¡£ http://antas.agraria.uniss.it/software.html »¯Ñ§Èí¼þÁбíºÍFTPÕ¾µãÁÐ±í¡£ http://bogense.chem.ou.dk/~icc/software.html ¼ÆË㻯ѧÈí¼þÏà¹ØµÄÍøÖ·¡£ http://www.lctn.uhp-nancy.fr/Chercheurs/Xavier.Assfeld/links.html Á¿»¯Èí¼þ£¬»ù×é¿â£¬Á¿»¯½Ìѧ¡£ http://www.sc.ehu.es/powgep99/dcytp/teoricos/txoni/programak.htm Á¿×Ó»¯Ñ§Èí¼þºÍÆäËüÓÐÓõÄÓ¦ÓóÌÐò¡£ http://www.iupac.org/reports/1996/6802brown/ Á¿×Ó»¯Ñ§Ëõд´Çµä¡£ http://ftp.nchc.gov.tw/pub/ ̨Íå¸ßËÙµçÄÔÖÐÐĸ÷ѧ¿ÆÁìÓòÑо¿Èí¼þ£¬¿ÉÒÔÏÂÔØ¡£°üÀ¨Chemistry£¬databases£¬parallel£¬physics£¬visualization¡£ http://www.clarkson.edu/~pac/reps.html Clarkson´óѧÏà¶ÔÂÛÓÐÐ§ÊÆÊý¾Ý¿â¡£ÌṩµÚ¶þÖÁµÚÁùÖÜÆÚÈ«²¿ÔªËصÄÏà¶ÔÂÛÓÐÐ§ÊÆ»ù×éÏÂÔØ£¬¿ÉÒÔÓÃÔÚGaussianºÍCOLUMBUSÉÏ¡£ http://www.pnl.gov/quantum/ ÓÐDyall²©Ê¿µÄ¡¶Ïà¶ÔÂÛÁ¿×Ó»¯Ñ§¡·ÊڿαʼÇÏÂÔØ£¬¼´½«³öÊé¡£ http://www.ccl.net/ Computational Chemistry List£¬ÓÐÃâ·ÑÁ¿»¯Èí¼þÏÂÔØ£¬ÒÔ¼°Á¿×Ó»¯Ñ§ÂÛ̳µÈ¡£ http://www.scm.com/Doc/publist.html ÓëADFÈí¼þÓйصÄһЩ²©Ê¿ÂÛÎÄ¡£´ÓÖпÉÒÔѧµ½ºÜ¶àÁ¿»¯ÖªÊ¶¡£ http://leroy.uwaterloo.ca/ ´¦Àí˫ԭ×Ó·Ö×Ó¹âÆ×²ÎÊýµÄһЩfortranÔ´³ÌÐò£¨LEVEL£¬BCONT£¬RKR1£¬DSParFit£©¡£ÉêÇëºó£¬¾Í»á·¢µ½ÄãµÄE-mailÐÅÏä¡£ http://zeus.polsl.gliwice.pl/~nikodem//linux4chemistry.html ¼¯ÖÐÁ˾ø´ó¶àÊýÓÃÔÚLinuxÏµĻ¯Ñ§Èí¼þ¡£ http://www.ghpcc.gzu.edu.cn/ ¹óÖÝ´óѧ¸ßÐÔÄܼÆË㻯ѧʵÑéÊÒ£¬ÌṩGaussian94µÄHartree-Fock£¬DFT£¬Moller-Plesset΢ÈźͰ뾭ÑéÁ¿×Ó»¯Ñ§ÔÚÏß¼ÆËã¡£ http://www.chpcc.edu.cn/mulliken/index.html Ç廪´óѧ¸ßÐÔÄܼÆËãÖÐÐÄÌṩµÄMullikenÔ¶³ÌµÇ¼¼ÆËã¡£ MullikenÊÇÓÉIBM¹«Ë¾¿ª·¢µÄÒ»¸ö¿ÉÓÃÓÚ»¯Ñ§¡¢Ò½Ñ§¡¢ÖÆÒ©¡¢ÉúÎïµÈÓ¦ÓÃÁìÓòµÄÈí¼þ£¬»ùÓÚ²¢ÐÐËã·¨£¬»§¿ÉÒÔ³ä·ÖÀûÓò¢ÐмÆËãÓÅÊÆ¡£Óû§Ö»Ðè¼òµ¥µØÔÚÒÑÉè¼ÆºÃµÄͼÐÎÓû§ÊÓ´°½çÃæÉÏÊäÈë¼ÆËãÑ¡ÏîºÍ²ÎÊý£¬Mulliken¾Í»á×Ô¶¯°Ñ×÷Òµ²ð·Öµ½¸÷¸ö½ÚµãÉÏÈ¥ÔËÐС£MullikenµÄ»ù×麯Êý·á¸»£¬×÷ÒµµÝ½»¼òµ¥Ã÷ÁË£¬Êý¾Ý´¦ÀíÖ±¹Û¡£ Mulliken¿ÉÒÔ´¦ÀíµÄ·Ö×ÓÐÔÖʰüÀ¨ÄÜÁ¿¡¢Éú³ÉÈÈ¡¢Àë×ÓÊÆ¡¢µç×ÓÇ׺ÍÁ¦¡¢Æ½ºâ¹¹ÐÍ¡¢¹ý¶É̬¹¹ÐÍ¡¢»î»¯ÄÜ¡¢·´Ó¦Â·¾¶¡¢ºìÍâ¹âÆ×¡¢¶à¼«¾Ø¡¢¾²µçÊÆ¡¢¿É¼«»¯ÐÔÒÔ¼°Ô­×ÓµçºÉ¡£ÔÚ¼ÆËãºê¹ÛÐÔÖÊʱµÄÖ÷Òª¶ÔÏóÊÇÈÜÒº£¬ÕâЩÐÔÖʰüÀ¨ÈÈÈÝ¡¢¿ÉѹËõÐÔ¡¢¾¶Ïò·Ö²¼º¯Êý¡¢ÈܼÁ»¯×ÔÓÉÄÜ¡¢ÕôÆûѹ¡¢²î·ÖÈܼÁ»¯×ÔÓÉÄÜ¡¢·ÖÅäϵÊýºÍÀ©É¢ÏµÊý¡£ http://linus.chem.wesleyan.edu/icc/ һЩÁ¿×Ó»¯Ñ§¼ÆËãµÄʵÑé¡£ http://theo1.theochem.tu-muenchen.de/qcl/info/welcome_fe.html һЩÁ¿×Ó»¯Ñ§¼ÆËãµÄÁ·Ï°£¨ÐèҪע²á»ñµÃÕ˺ÅÃÜÂ룩¡£ http://www.cobalt.chem.ucalgary. ... hm373/lectures.html 2001Äê¼ÆË㻯ѧ¶¬¼¾¿Î³Ì¡£´ÓÔ­×ÓÎïÀí¡¢¹âÆ×ѧ£¬µ½Á¿×Ó»¯Ñ§µÄ»ù´¡ÖªÊ¶¶¼ÓУ¬¿ÉÒÔÏÂÔØºÜ¶àPowerPoint¡¢PDFÎļþ¡£ http://202.206.106.100/qc/lzhx-0.htm ºÓ±±Ê¦·¶´óѧ¼ÆËãÁ¿×Ó»¯Ñ§Ñо¿Ëù²Ìлª½ÌÊÚµÄÁ¿×Ó»¯Ñ§ÔÚÏß½Ìѧ¡£½á¹¹Îª£ºÐ÷ÂÛ£¬Á¿×ÓÁ¦Ñ§»ù´¡£¬Ô­×ӽṹ£¬·Ö×ӽṹ£¬Á¿»¯³ÌÐòÓ¦Óá£ÆäÖУ¬Á¿»¯³ÌÐòÓ¦ÓÃÒ»Õ°üº¬ÏêϸµÄGaussian98WºÍHyperchemÓ¦ÓÃͼʾ¡£ http://allserv.rug.ac.be/~tkuppens/chem.shtml ÍøÉÏÃâ·Ñ»¯Ñ§Èí¼þ×ÊÔ´¡£°´×Öĸ˳ÐòÅÅÁУ¬²¢ÔÊÐí·ÃÎÊÕßÌí¼ÓÐÂÈí¼þ¡£ http://chem.yonsei.ac.kr/~lsk/software.html »¯Ñ§Èí¼þ¡£ http://www.acm.org/calgo/contents/ ¸÷ÖÖËã·¨µÄ³ÌÐò¡£ http://www.emsl.pnl.gov:2080/proj/crdb/ EMSL¼ÆË㻯ѧ½á¹ûÊý¾Ý¿â£¬²ì¿´Óø÷ÖÖÀíÂÛ¡¢¸÷ÖÖ»ù×鼯Ëã³öµÄ½á¹û¡£255ÖÖ·Ö×Ó£¬41ÖÖAtoms£¬37,071ÏîÊý¾Ý¡£ http://www.ccl.net/cca/documents/dyoung/topics-orig/ David YoungµÄ¼ÆË㻯ѧרÌâÎÄÕ¡£ http://www.webelements.com/ ÔªËØÖÜÆÚ±í¡£ http://www.cpc.cs.qub.ac.uk/cpc/ ÖøÃûµÄÎïÀíºÍÎïÀí»¯Ñ§³ÌÐò¿â£¬ÐèÒª½»Ç®×¢²á²Å¿ÉÒÔÏÂÔØ¡£ http://zarbi.chem.yale.edu/products/ һЩ»¯Ñ§Èí¼þ¡£ÆäÖÐÓÐЩÊÇÃâ·ÑÏÂÔØµÄ¡£ http://users.unimi.it/~ddl/other_projects.htm һЩ×ÔÓÉÏÂÔØµÄ»¯Ñ§Èí¼þ£¬°üÀ¨°ë¾­ÑéÁ¿»¯¼ÆËã³ÌÐòMoPac 5.00ºÍÔ¤²âµ°°×ÖʽṹµÄPREDATORµÈ¡£ http://pcgate.thch.uni-bonn.de/tc/grimme/vdftci/vdftci.html ¶Ô·Ö×Ó¼¤·¢Ì¬Ê¹ÓÃ×é̬Ïà¹ØµÄÃܶȷºº¯¼ÆËã¡£ http://www.emsl.pnl.gov:2080/forms/basisform.html ÖøÃûµÄ»ù×é¿â¡£ http://www.tcm.phy.cam.ac.uk/~mdt26/RHF.TABLES.txt ROOTHAAN-HARTREE-FOCK»ù̬µÄÔ­×Ó²¨º¯¡£°üÀ¨Ô­×ÓÐòÊýZ=2-54µÄSlaterÐ͹ìµÀÕ¹¿ªºÍÆÚ´ýÖµ¡£ http://www.chem.uni-potsdam.de/linkcenter/download.html PC»ú»¯Ñ§Èí¼þÏÂÔØÕ¾µã¡£ http://www.smps.ntu.edu.au/chem_ref.html ÍøÉϵļÆË㻯ѧ×ÊÔ´¡£ http://www.infochembio.ethz.ch/cheminfo/TheoretChemie.html ÀíÂÛ»¯Ñ§ÍøÂç×ÊÔ´¡£ http://saturn.nchc.gov.tw:9091/soft_doc/ Á¿»¯¡¢·Ö×ÓÄ£ÐÍÈí¼þÐÅÏ¢£¬°üº¬G98ÖÐÎÄʹÓÃ˵Ã÷¡£µ«ÊǴ󲿷ÖÎÞȨ·ÃÎÊ¡£ÇëÓë×÷ÕßÁªÏµ¡£ http://www.chem.swin.edu.au/modules/ ¼ÆË㻯ѧģÐÍ¡£¼òÒª½éÉÜÁ˰뾭Ñé·½·¨¡¢´ÓÍ·¼ÆËã·½·¨¡¢·Ö×ÓÁ¦Ñ§ºÍ·Ö×Ó¶¯Á¦Ñ§µÄÀíÂÛºÍÓ¦Óã¬ÒÔ¼°GaussianºÍGamessµÄʹÓá£ÔÚDirect use of interfacesÖУ¬°üº¬MOPAC£¬Gaussian94£¬GAMESSÔÚÏß¼ÆËã¡£ http://dft.rutgers.edu/lib/ http://www.physics.rutgers.edu/~happel/lib/ Ãܶȷºº¯Fortran³ÌÐò¿â¡£ÌṩºÜ¶àDFT´úÂëµÄ×Ó³ÌÐò£¬Ã¿¸ö×Ó³ÌÐò¶¼ÓÐÊäÈëºÍÊä³öµÄÀý×Ó¡£ http://www.fz-juelich.de/nic-series/ Á¿»¯ÀíÂÛÎÄÕ£¨µÚÒ»ÖÁµÚÈý¾í£©£¬PDFºÍPS¸ñʽ¡£ÆäÖУ¬µÚÒ»¾íºÍµÚÈý¾íÄÚÈÝÏàͬ£¬µÚ¶þ¾íÖ»ÓÐÕªÒª¡£ http://www.chem.ac.ru/Chemistry/Soft/SEARCH.en.html ¼ÆË㻯ѧ×ÊÔ´¡£ http://www.mcc.uiuc.edu/SummerSchool/Richard%20Martin/martin.htm Ãܶȷºº¯ÀíÂÛÔÚÏ̡߽̳£ http://www.mcc.uiuc.edu/SummerSchool/ ÒÁÀûŵ˹´óѧ¼ÆËã²ÄÁÏÊîÆÚѧУÔÚÏ߿γ̡£´ó²¿·Ö¿Î³Ì¶¼Óн²Ò壬ÑÝʾ£¬Á·Ï°£¬ÒÔ¼°ÀíÂÛ¼ÆËã´úÂëÏÂÔØ¡£ http://www.imp.leeds.ac.uk/homes/PH/QWWAD/ һЩÁ¿×ÓÀíÂÛ¼ÆËã´úÂë¡£ http://vchihaia.tripod.com/ASM.html ¼ÆË㻯ѧ·½ÃæµÄ×ÊÁÏ¡£ http://webbook.nist.gov/chemistry/ ÃÀ¹ú¹ú¼Ò±ê×¼¼¼ÊõÑо¿ËùÖ÷Ò³£¨»¯Ñ§Àࣩ£¬¿ÉÒÔ²éÕÒ°üÀ¨¹âÆ×ÔÚÄÚµÄһЩÐÅÏ¢¡£ http://sdpd.univ-lemans.fr/museum/ ½á¾§Ñ§Ô´´úÂ벩Îï¹Ý£¬Ìṩ1960ÄêÖÁ½ñÏà¹ØÔ´´úÂëÏÂÔØ¡£ http://www.qchem.pnpi.spb.ru/publication/recp.html ÓÐЧºËÊÆ¿â¡£²»¹ýÄÚÈݱȽÏÉÙ¡£ http://www.adi.uam.es/Docs/Knowl ... _Theory/theory.html Á¿»¯µÄһЩ»ù±¾ÀíÂÛ http://www.nchc.gov.tw/chinese/07_publication/nchcs/search.html G94ÖÐÎļò½éºÍ¹Ø¼ü×Ö£¬ÆäÖйؼü×ÖȱÉÙÒ»²¿·Ö£¨BIG5£©¡£ http://www.asc.edu/outreach/seminars.shtml ¼ÆË㻯ѧ½²×ù

[ Last edited by xuefei06 on 2008-12-8 at 23:27 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

»ù´¡

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

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

peace1127

½ð³æ (СÓÐÃûÆø)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

ºÃ£¬ºÜºÃ£¡µ«ÓкܶàÁª²»Éϰ¡£¡
4Â¥2008-01-10 18:41:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 21 ¸ö»Ø´ð

yuzhan

ľ³æ (ÕýʽдÊÖ)


¡ï¡ï¡ï ÈýÐǼ¶,Ö§³Ö¹ÄÀø

ºÜºÃ£¡Ö»ÊÇ.....

ÓÐЩÂÒ¡£
3Â¥2007-12-12 19:40:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÕÅÀÉ660

ľ³æ (СÓÐÃûÆø)


¿´ÉÏÈ¥ºÜÂÒ
ÕûÀíÒ»ÏÂ
ÓеãÌõÀíÐÔ
5Â¥2008-02-15 10:49:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

longshen5675

ÖÁ×ðľ³æ (СÓÐÃûÆø)


Ò»ÐÐÒ»¸öÍøÕ¾¾Í¸üºÃÁË
7Â¥2008-02-18 17:12:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
Rich04292Â¥
2007-12-12 11:08   »Ø¸´  
 
¡î ÎÞÐǼ¶ ¡ï Ò»ÐǼ¶ ¡ï¡ï¡ï ÈýÐǼ¶ ¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0856£¬269·ÖÇóµ÷¼Á +15 ÓÐѧÉϾÍÐÐÇóÇóÁ 2026-03-30 18/900 2026-04-03 16:50 by melodiousnow
[¿¼ÑÐ] 266Çóµ÷¼Á +16 ÑôÑôÍÛÈû 2026-04-01 16/800 2026-04-03 15:38 by Çç¿Õ210210
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +7 @taotao 2026-04-03 7/350 2026-04-03 15:07 by hypershenger
[¿¼ÑÐ] 085600ר˶²ÄÁÏÓ뻯¹¤348·ÖÇóµ÷¼Á +10 ÉÏѧÀ²£¡ 2026-04-01 11/550 2026-04-03 14:13 by °ÙÁéͯ888
[¿¼ÑÐ] 335Çóµ÷¼Á +5 ÉòÇåÁ§ 2026-04-03 5/250 2026-04-03 12:03 by wxiongid
[¿¼ÑÐ] ³õÊԳɼ¨337ÕÒµ÷¼Á +3 ??? ?. ? 2026-04-03 3/150 2026-04-03 11:43 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 319Çóµ÷¼Á +18 Ì«ÈÝÒ×1018 2026-04-01 18/900 2026-04-03 11:18 by linyelide
[¿¼ÑÐ] ר˶ 351 086100 Ò²ÊÇ¿¼µÄ²Ä¿Æ»ù ±¾¿ÆÒ²ÊDzÄÁÏ +8 202451007219 2026-04-02 8/400 2026-04-03 09:50 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á22408 288·Ö +5 new382 2026-04-02 5/250 2026-04-03 09:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] 326Çóµ÷¼Á +3 9ahye 2026-04-02 4/200 2026-04-03 08:43 by Jaylen.
[¿¼ÑÐ] 321Çóµ÷¼Á Ò»Ö¾Ô¸ Õã½­¹¤Òµ´óѧÉúÎïÒ½Ò© +5 ºÙºÙHC 2026-04-01 6/300 2026-04-02 15:23 by sophie2180
[¿¼ÑÐ] 327Çóµ÷¼Á +9 ¼³Òàê» 2026-03-29 9/450 2026-04-02 11:44 by ÔËÆøyunqi
[¿¼ÑÐ] 272Çóµ÷¼Á£¬½ÓÊÜ¿çרҵµ÷¼Á£¡ +4 ÏÐÓ㬠2026-03-31 4/200 2026-04-02 11:18 by guyan1000
[¿¼ÑÐ] 367Çóµ÷¼Á +8 ÓóÄàà£à£¡­ 2026-03-28 8/400 2026-04-02 09:20 by olim
[¿¼ÑÐ] 085602»¯Ñ§¹¤³Ì268·Ö¶×µ÷¼Á +8 ÔÂÕÕ»¨ÁÖ¡£ 2026-04-01 8/400 2026-04-01 22:08 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 296Çóµ÷¼Á +4 Íô£¡£¿£¡ 2026-03-31 7/350 2026-04-01 22:04 by ¿Í¶ûÃÀµÂ
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿085601²ÄÁϹ¤³Ìר˶ | ×Ü·Ö272 | +10 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 10/500 2026-04-01 17:23 by pies112
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí²ÄÁϹ¤³Ì302µ÷¼Á»·»¯»ò»¯¹¤ +15 Doleres 2026-03-31 16/800 2026-04-01 09:49 by lfj11
[¿¼ÑÐ] ÉúÎÑÐ337·ÖÇóµ÷¼Á +4 cgxin 2026-03-30 6/300 2026-03-31 14:18 by ¼Çʱ¾2026
[¿¼ÑÐ] ¸£½¨Àí¹¤´óѧ²ÄÁÏѧԺÏȽøºÏ½ðÍŶÓÕÐÊÕ¿¼Ñе÷¼ÁѧÉú +3 ´ó»ª½ðÉ̶¼ 2026-03-30 4/200 2026-03-31 01:04 by ·½Ó¢¿¡602
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û