24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
²é¿´: 1274  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ءį

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] Çó½âGAMESSΪɶÕâôÂý¡£¡£¡£

»»×éÖ®ºóÐÂ×é¶¼ÊÇgamessÓÚÊÇÈëÏçËæËס£¡£¡£Ö®Ç°ÎÞÊý´ÎµÄÌý˵gamessЧÂÊÒª±Ègaussian¸ß£¬µ«ÊÇËæ±ã¼ÆËãµÄ¶«Î÷£¬200»ùº¯Êý×óÓÒ£¬B3LYP£¬6ºË£¬gaussian°ë¸öСʱ²»µ½Á¬opt´øfreqÈ«³öÀ´ÁË£¬gamess¹âopt¾ÍÒª3Сʱ£¬¶øÇÒ»¹Ã»ÓÅ»¯³öÀ´¡£¡£¡£¶øÇÒGAMESSÏÂDFTµÄHESSIAN˵ÊÇÖ»ÓÐÊýÖµ·¨£¬Ëæ±ã²âÊÔÁËÒ»ÏÂ×Ó¡£¡£¡£ÄǸöËÙ¶È·´²î¸ü´ó¡£¡£¡£

g09¾ÍÊÇÍøÉÏÏÂÔØµÄ°ü£¬½âѹËõдbashrcÖ±½ÓÓÃ
GAMESSÊDZȽÏеİ汾£¬±àÒëÓïÑÔifort 11.1 +mkl 11.1£¬²¢ÐÐÓÃsockets

ÊäÈëµÄÃüÁ
gaussian
%nproc=6
%mem=2500Mb
#p opt freq b3lyp/6-31+g(d) scrf=(PCM,solvent=water)

GAMESS£º
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 DIFFSP=.TRUE. $END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MAXIT=100 ICHARG=-1 MULT=1 $END
$STATPT NSTEP=20 $END
$SYSTEM MWORDS=750 $END
$PCM SOLVNT=WATER $END
$DATA

È»ºógaussianµÄoptÒ²¸ÕºÃ×ßÁË20Ȧ

ÒòΪÌý˵gaussianµÄPCMÄ£ÐͲ»¹»ºÃ£¨£¿£©¶øÇÒÐèÒªÔÚgamessÀïÃæ×Ô¼ºÐ´Ä£¿é½øÈ¥£¬ËùÒÔ»¹ÊÇÆ«ÏòÓÚgamess¡£¡£¡£
ÇëÎÊÔÛµÄÕâ¸ögamessµÄÊäÈëÀïÃæ£¬Ö»Ð´±ØÒªµÄÃüÁîÆäËûÈ«²¿defaultÊDz»ÊÇ»áÓÐÎÊÌâÄØ£¿Õâ¸ö¼ÆËãËٶȵÄÎÊÌâÓ¦¸ÃÔõô½â¾ö£¿»¹ÊÇ˵ÎÞ·¨½â¾ö£¿
Ê®·Ö¸Ðл£¡£¡£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

ءį

½ð³æ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
4Â¥: Originally posted by beefly at 2013-06-27 10:01:18
ÒÔǰgamessȷʵ±Ègaussian¿ì£¬µ«ÊÇg03ÒԺ󣬵ç×Ó»ý·Ö¡¢hfºÍdftµÄËÙ¶È¿ìÁ˲»ÉÙ¡£gamessµÄÁíÒ»·ÖÖ§pc-gamessÒ²±È½Ï¿ì£¬µ«ÊÇÄÇЩÌáÉýËٶȵÄÑ¡Ïî²»ÊÇĬÈÏÉèÖá£

¸Ðлָµã¡«·½±ãµÄ»°£¬ÄÜÂé·³Ö¸½ÌÒ»ÏÂÌáÉýËٶȵÄÑ¡ÏîÖ÷ÒªÓÐʲôô£¿»òÕß˵£¬´Óʲô·½Ã濼ÂÇÄØ£¿
5Â¥2013-06-27 13:34:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

wuy069

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ءį: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2013-06-27 09:52:12
gkf¸ß: ½ð±Ò+2 2013-06-27 10:54:02
ءį: ½ð±Ò+20 2013-10-23 13:49:18
DFT¼ÆË㻹ÊÇGaussian¿ì£»HF£¬post-HFÓ¦¸ÃÊÇGamess-US¿ì
sockets±Èimpi±àÒëµÄÒªÂýЩ£¬Gamess-US¿ç½Úµã²¢ÐÐЧÂʱÈGaussianºÃ
2Â¥2013-06-27 09:28:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ءį

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by wuy069 at 2013-06-27 09:28:22
DFT¼ÆË㻹ÊÇGaussian¿ì£»HF£¬post-HFÓ¦¸ÃÊÇGamess-US¿ì
sockets±Èimpi±àÒëµÄÒªÂýЩ£¬Gamess-US¿ç½Úµã²¢ÐÐЧÂʱÈGaussianºÃ

°¡£¬¸Ðл£¡Ë³´øÒ»Ìá¡£¡£¡£ÔÛÕâ¸ögamessµÄÊäÈëÎļþÀïÃæ£¬²»Ó°Ï쾫¶È²¢ÇÒÌá¸ßËÙ¶ÈÏà¹ØµÄ»°£¬ÓÐûÓÐʲôÄܹ»¸ÄÉÆµÄµØ·½ÄØ£¿
3Â¥2013-06-27 09:52:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï
gkf¸ß: ½ð±Ò+2, лл½»Á÷~ 2013-06-27 10:54:20
ÒÔǰgamessȷʵ±Ègaussian¿ì£¬µ«ÊÇg03ÒԺ󣬵ç×Ó»ý·Ö¡¢hfºÍdftµÄËÙ¶È¿ìÁ˲»ÉÙ¡£gamessµÄÁíÒ»·ÖÖ§pc-gamessÒ²±È½Ï¿ì£¬µ«ÊÇÄÇЩÌáÉýËٶȵÄÑ¡Ïî²»ÊÇĬÈÏÉèÖá£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
4Â¥2013-06-27 10:01:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 344 ²ÄÁÏרҵ Çóµ÷¼Á211 ÎÞµØÓòÒªÇó +8 hualkop 2026-04-11 8/400 2026-04-12 22:24 by fqwang
[¿¼ÑÐ] ÉúÎïѧ308Çóµ÷¼Á +5 ÏàÐűػá¹ââÍòÕ 2026-04-11 5/250 2026-04-12 18:14 by zhouxiaoyu
[¿¼ÑÐ] 308Çóµ÷¼Á +5 VvvvL 2026-04-10 5/250 2026-04-12 10:17 by babysonlkd
[¿¼ÑÐ] È˹¤ÖÇÄÜ320µ÷¼Á08¹¤À໹Óлú»áÂð +12 Õñ¡ªTZ 2026-04-10 12/600 2026-04-12 07:54 by wj165256
[¿¼ÑÐ] 299Çóµ÷¼Á +8 ZVVZ13 2026-04-08 8/400 2026-04-12 00:40 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 300·ÖÇóµ÷¼Á £¨085501»úеר˶£¬±¾¿ÆÑï´ó£© +8 xu@841019 2026-04-11 8/400 2026-04-11 10:46 by qingpingzhu
[¿¼ÑÐ] 297Çóµ÷¼Á +9 Kwgyz 2026-04-09 9/450 2026-04-11 10:09 by zhq0425
[¿¼ÑÐ] 22408 352·ÖÇóµ÷¼Á0854Àà +4 ŬÁ¦µÄÏÄÄ© 2026-04-09 4/200 2026-04-11 09:57 by zhq0425
[¿¼ÑÐ] 342µç×ÓÐÅϢר˶Çóµ÷¼Á +9 ÄãÈÃÎÒÔõôÀóÖ¦ 2026-04-10 10/500 2026-04-11 08:33 by zhq0425
[¿¼ÑÐ] ±¾¿ÆÎ÷¹¤´ó 324Çóµ÷¼Á +4 wysyjs25 2026-04-10 4/200 2026-04-10 20:00 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 273Çóµ÷¼Á +51 ÂóС¶£µ± 2026-04-06 58/2900 2026-04-10 15:54 by jiajinhpu
[¿¼ÑÐ] 301Çóµ÷¼Á +5 149. 2026-04-10 5/250 2026-04-10 15:45 by ²ñС°×
[¿¼ÑÐ] 344Çóµ÷¼Á +7 ؼ·çѩҹ¹éÈËØ¼ 2026-04-09 7/350 2026-04-10 12:05 by pengliang8036
[¿¼ÑÐ] Òѵ÷¼Á +18 ²ñ¿¤Ã¨_ 2026-04-09 19/950 2026-04-09 22:10 by ²ñ¿¤Ã¨_
[¿¼ÑÐ] Çóµ÷¼Á +8 ³Ô¿Ú±ù¼¤Áè 2026-04-07 8/400 2026-04-09 08:03 by 5268321
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì320Çóµ÷¼Á£¬080500 +12 »Æ¹ÏζÊíÆ¬ 2026-04-06 12/600 2026-04-08 16:26 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +10 ŬÁ¦·Ü¶·112 2026-04-07 10/500 2026-04-08 15:01 by screening
[¿¼ÑÐ] 388Çóµ÷¼Á +6 ËÄ´¨ÍõÌÎ 2026-04-07 8/400 2026-04-08 00:17 by JourneyLucky
[¿¼ÑÐ] 071000ÉúÎïѧ£¬Ò»Ö¾Ô¸ÉîÛÚ´óѧ296·Ö£¬Çóµ÷¼Á +12 TIckLw 2026-04-06 13/650 2026-04-07 20:34 by lijunpoly
[¿¼ÑÐ] 362Çóµ÷¼ÁÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ +4 ÎÒÒª¿¼´ó 2026-04-06 6/300 2026-04-06 14:11 by Î޼ʵIJÝÔ­
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û