| ²é¿´: 1915 | »Ø¸´: 9 | |||
chenxin1992Òø³æ (ÕýʽдÊÖ)
|
[½»Á÷]
Ò»¸öºÜ¼òµ¥µÄ¼ÆË㣬gaussianÓÅ»¯ËùµÃ¹ìµÀϵÊýÓëgamess²»Ò»Ö£¬ÇëÎÊÔÒòÈçºÎ
|
|
ÎÒ¼ÆËãÁËÒ»¸ö±½·Ö×Ó£¨HF£¬STO-3G£© ÊäÈëÐÅÏ¢ÈçÏ£º Gamess£º ======================================================================= $CONTRL ISPHER=1 SCFTYP=RHF RUNTYP=ENERGY ICHARG=0 MULT=1 MAXIT=200 $END $CONTRL AIMPAC=.true. $END $SCF CONV=1.0d-10 $END $BASIS GBASIS=STO NGAUSS=3 $END $SYSTEM TIMLIM=99999999999 MEMORY=150000000 $END $GUESS GUESS=HUCKEL $END $BLWDAT $DATA COMPLEX AB - full convergence (ct) C1 1 ·Ö×Ó×ø±ê£¬ÂÔ ========================================================================== Gaussian£º ====================================== %chk= # rhf/sto-3g geom=connectivity iop(5/6=10) £¡ÃܶȾØÕóÊÕÁ²ÏÞ£¬10^-10ÓëgamessÒ»Ö Title Card Required 0 1 ·Ö×Ó×ø±ê£¬ÂÔ ========================================= SCFµü´úºó£¬×ÜÄÜÁ¿ÏàµÈ£¬Ã¿¸ö¹ìµÀµÄÄÜÁ¿Ò²ÏàµÈ¡£ ×îÖØÒªµÄÊǹìµÀÓÐÒ»¶¨²î¾à¡£ gamessµÄµÚÒ»Ìõ¹ìµÀϵÊý£º =========================== -3.84693553E-01-1.15095823E-02 2.12045396E-03-1.01223932E-03 1.00427351E-06 -4.79924040E-01-1.42958856E-02-1.22207709E-03-4.07568489E-04-2.08814001E-06 -5.20476422E-02-1.94032035E-03 1.29295737E-04-3.68303129E-03 2.14009112E-06 4.90877399E-01 1.40367041E-02 2.36180165E-03-7.55731394E-04 2.14161945E-06 5.86702381E-01 1.68509149E-02-1.46051615E-03-1.52792822E-04-6.26853915E-08 1.37591243E-01 3.58222580E-03-2.86215811E-04-3.68621606E-03 2.28845596E-06 2.48237659E-03 3.10081721E-03 3.24976807E-04-3.20263364E-03-3.82488197E-03 -9.06108054E-04 ============================ GaussianµÄµÚÒ»Ìõ¹ìµÀ ============================= -3.83250745E-01 -1.14664467E-02 2.35897288E-03 -1.16681083E-04 1.00859388E-06 -4.80896594E-01 -1.43235731E-02 -9.61465112E-04 -8.35452319E-04 -2.09304739E-06 -5.45692114E-02 -2.01309069E-03 1.53899643E-03 -3.34554309E-03 2.14004378E-06 4.89205545E-01 1.39883306E-02 2.48261813E-03 2.12307189E-04 2.14737162E-06 5.87481139E-01 1.68749267E-02 -1.27913552E-03 -6.93234102E-04 -6.47753465E-08 1.39857527E-01 3.64863448E-03 1.15771318E-03 -3.50887918E-03 2.28414869E-06 2.47303438E-03 3.10716662E-03 3.41380361E-04 -3.19173643E-03 -3.82991630E-03 -9.20780382E-04 ============================== ¿´ÉÏÈ¥Ç÷ÊÆÏàͬ£¬µ«ÊǹìµÀϵÊý²¢²»ÊÇÏàͬµÄ¡£ÓÈÆäÊǺÚÉ«±ê×¢µÄÄÇÏî¡£ ÎÒÄÜ¿ØÖƵıäÁ¿¶¼ÒѾ¿Ø×¡ÁË¡£ ÎҲ鿴ÁËSTO-3GÔÚgamessÓëgaussianÖе͍Ò壬·¢ÏÖÊÇÒ»ÑùµÄ ÎÒ²»ÖªµÀÎÊÌâ³öÔÚÄÄÀï, ÓÐûÓÐʲô´í¹ýµÄϸ½Ú¡£ Âé·³´ó¼ÒÌáÐÑÌáÐÑ¡£ ÎÒ×îÖÕÄ¿µÄÊǽ«gamessµÄ¹ìµÀת»»³ÉfchkÀïÃæµÄ¹ìµÀ¡£ÎÒÏëÖªµÀÎÒÐèҪעÒâЩʲô? |
» ²ÂÄãϲ»¶
ºþÄÏũҵ´óѧÄÜÔ´²ÄÁÏ´´ÐÂÍŶÓÕÐÊÕ2025»¯Ñ§×¨ÒµÑо¿Éú£¨Ñ§Ë¶£©µ÷¼Á
ÒѾÓÐ0È˻ظ´
2026ÄêÎ÷»ª´óѧ²ÄÁÏѧԺ-²ÄÁϽü¾»³ÉÐÎÓë±íÃæ¼¼ÊõÑо¿ÍŶÓ-ÕÐÊÕµ÷¼ÁÑо¿Éú
ÒѾÓÐ9È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ188È˻ظ´
µ÷¼ÁÐÅÏ¢
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
Õãʦ´ó»¯Óë²ÄѧԺ2026ÄêÓдóÁ¿Ë¶Ê¿Ñо¿Éúµ÷¼ÁÃû¶î £¨ÏßÉÏ µ÷¼Á£©
ÒѾÓÐ7È˻ظ´
ºÓ±±Å©´óÉúÎïÓëҽҩרҵÕÐÊÕµ÷¼Á£¬Ãû¶î³ä×ã
ÒѾÓÐ0È˻ظ´
Æë³¹¤Òµ´óѧ ¹ú¼ÒÖØµãʵÑéÊÒ-ÐÂÄÜÔ´¡¢ï®Àë×Óµç³Ø¡¢²ÄÁÏ¡¢»¯Ñ§·½Ïò
ÒѾÓÐ0È˻ظ´
¼ªÁÖ¹¤³Ì¼¼Êõʦ·¶Ñ§Ôº ²ÄÁÏÓ뻯¹¤ £¨0856£© ÕÐÊÕµ÷¼Á
ÒѾÓÐ4È˻ظ´
½ÜÇà/³¤½ÍŶÓÕÐÊÕµ÷¼Á
ÒѾÓÐ0È˻ظ´
ÖÐÄÏÁÖÒµ¿Æ¼¼´óѧÂÞÓ·æ½ÌÊÚÍŶÓ2026ÄêÕÐÊÕ²ÄÁÏÀàµ÷¼ÁÑо¿Éú
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
Òª×öÁ½¡¢Èý¸ö·Ö×ÓÖ®¼äÏ໥×÷Óõĺ˴żÆË㣬ÎÒÕâÑùµÄÀí½â¡¢²Ù×÷ÓÐûÓÐÎÊÌ⣿
ÒѾÓÐ2È˻ظ´
ÔÚWileyµÄChemViewÉϸոշ¢±íµÄÆÀÂÛ£¬´¥¾õÁ¿×Ó»¯Ñ§£¬ºÜºÃÍæµÄ£¬ÎÒÊÔ×Å·ÒëÁËÏÂ
ÒѾÓÐ15È˻ظ´
xtdת»»Îªxyz×ø±ê£¬¿ÉʹÓÃvmd´ò¿ª
ÒѾÓÐ18È˻ظ´
ÖпÆÔº2012·ÖÎö»¯Ñ§¿¼ÑÐÕæÌ⣨¼ò´ð¼Ó¼ÆË㣩£¬ÎïÀí»¯Ñ§¼×»ØÒä°æÕæÌâ
ÒѾÓÐ33È˻ظ´
¸Õ¿¼Í꣬³Ã»¹ÓÐÓ¡Ï󣬰ѱ±´ó»¯Ñ§µÄרҵ¿Î¸øÀ´ÄêÒª¿¼µÄѧµÜ˵˵°É
ÒѾÓÐ19È˻ظ´
¼ÆËã»ú¼°Ïà¹Ø×¨Òµ°ïæ¿´ÏÂÕâÌõÒâ¼ûÔõô»Ø¸´£¬Ð»Ð»ÁË
ÒѾÓÐ12È˻ظ´
ºÜ¼òµ¥µÄDFT¼ÆË㣬ΪʵÑ黯ѧ¼Ò·þÎñ£ºÀíÂÛ¹¦µ×²»Àι̵ÄÈËÈçºÎ·¢´¿ÀíÂÛPCCP
ÒѾÓÐ52È˻ظ´
¡¶×ÊÔ´ÕûºÏƪ3¡·ÖذõÍÆ³ö£¬Ê·ÉÏ×îÈ«×ÊÁÏ£¡£¡£¡£¨²»¶Ï¸üÐÂÖС£¡£¡£¡£¡££©
ÒѾÓÐ195È˻ظ´
¡¶×ÊÔ´ÕûºÏƪ¡·ÖذõÍÆ³ö£¬Ê·ÉÏ×îÈ«×ÊÁÏ£¡£¡£¡£¨²»¶Ï¸üÐÂÖС£¡£¡£¡£¡££©
ÒѾÓÐ299È˻ظ´
¡¾·ÖÏí¡¿¼¸ºõÄÒÀ¨ÁËËùÓеÄÍøÅÌ£¬»¹Óи÷ÖÖÍøÅ̵ÄÌØµã¡¡
ÒѾÓÐ6È˻ظ´
Ò»¸ö·Ç³£¼òµ¥µÄʵÑ飬³öÏÖ37´¦´íÎó£¡Äã»á·¸¶àÉÙ£¿ÎÒ·¸ÁËX£¡
ÒѾÓÐ5È˻ظ´
¡¾·ÖÏí¡¿C/C++³£ÓÃËã·¨Éè¼Æ·½·¨,fortranÆäËûÓïÑÔ±à³ÌÒ²¿ÉÒԲο¼ÏÂ
ÒѾÓÐ8È˻ظ´
¿¨¿ª·¢·¢
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
Ab Initio Amateur
-

ר¼Ò¾Ñé: +224 - Ó¦Öú: 47 (СѧÉú)
- ½ð±Ò: 3519.8
- É¢½ð: 14
- ºì»¨: 223
- Ìû×Ó: 2477
- ÔÚÏß: 1254Сʱ
- ³æºÅ: 1369423
- ×¢²á: 2011-08-16
- ÐÔ±ð: GG
- רҵ: ½ðÊô²ÄÁϵÄÄ¥ËðÓëĥʴ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí

2Â¥2015-09-09 07:13:01
chenxin1992
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 18 (СѧÉú)
- ½ð±Ò: 1030.1
- É¢½ð: 126
- ºì»¨: 11
- Ìû×Ó: 337
- ÔÚÏß: 103.1Сʱ
- ³æºÅ: 1813050
- ×¢²á: 2012-05-12
- ÐÔ±ð: GG
- רҵ: ÎÞ»úºÏ³ÉºÍÖÆ±¸»¯Ñ§
3Â¥2015-09-12 14:01:27
virtualzx
ľ³æ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 263 (´óѧÉú)
- ½ð±Ò: 7161.3
- ºì»¨: 54
- Ìû×Ó: 1605
- ÔÚÏß: 317.6Сʱ
- ³æºÅ: 2069080
- ×¢²á: 2012-10-18
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2015-09-12 21:25:33
mlanqiang
ľ³æÖ®Íõ (ÎÄѧ̩¶·)
À¶²©Ê¿
- Ó¦Öú: 3409 (¸±½ÌÊÚ)
- ½ð±Ò: 55278.8
- É¢½ð: 5498
- ºì»¨: 62
- Ìû×Ó: 73916
- ÔÚÏß: 730.8Сʱ
- ³æºÅ: 302202
- ×¢²á: 2006-12-02
- ÐÔ±ð: GG
- רҵ: ½ºÌåÓë½çÃæ»¯Ñ§

5Â¥2015-09-12 21:54:30
chenxin1992
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 18 (СѧÉú)
- ½ð±Ò: 1030.1
- É¢½ð: 126
- ºì»¨: 11
- Ìû×Ó: 337
- ÔÚÏß: 103.1Сʱ
- ³æºÅ: 1813050
- ×¢²á: 2012-05-12
- ÐÔ±ð: GG
- רҵ: ÎÞ»úºÏ³ÉºÍÖÆ±¸»¯Ñ§
6Â¥2015-09-16 14:20:08
virtualzx
ľ³æ (ÖøÃûдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 263 (´óѧÉú)
- ½ð±Ò: 7161.3
- ºì»¨: 54
- Ìû×Ó: 1605
- ÔÚÏß: 317.6Сʱ
- ³æºÅ: 2069080
- ×¢²á: 2012-10-18
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
7Â¥2015-09-17 08:41:45
bittersmile
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 17 (СѧÉú)
- ½ð±Ò: 81.2
- Ìû×Ó: 47
- ÔÚÏß: 36.8Сʱ
- ³æºÅ: 1637092
- ×¢²á: 2012-02-23
- רҵ: ÀíÂۺͼÆË㻯ѧ
8Â¥2015-09-17 09:45:23
chenxin1992
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 18 (СѧÉú)
- ½ð±Ò: 1030.1
- É¢½ð: 126
- ºì»¨: 11
- Ìû×Ó: 337
- ÔÚÏß: 103.1Сʱ
- ³æºÅ: 1813050
- ×¢²á: 2012-05-12
- ÐÔ±ð: GG
- רҵ: ÎÞ»úºÏ³ÉºÍÖÆ±¸»¯Ñ§
9Â¥2015-09-17 17:13:45
chenxin1992
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 18 (СѧÉú)
- ½ð±Ò: 1030.1
- É¢½ð: 126
- ºì»¨: 11
- Ìû×Ó: 337
- ÔÚÏß: 103.1Сʱ
- ³æºÅ: 1813050
- ×¢²á: 2012-05-12
- ÐÔ±ð: GG
- רҵ: ÎÞ»úºÏ³ÉºÍÖÆ±¸»¯Ñ§
10Â¥2015-09-17 17:14:18














»Ø¸´´ËÂ¥