| ²é¿´: 1782 | »Ø¸´: 6 | ||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | ||
mjjwhsгæ (СÓÐÃûÆø)
|
[ÇóÖú]
gamess ÄÜÁ¿·Ö½â£¬¶ÁÈ¡gaussian³õʼ²Â²â
|
|
|
³¢ÊÔÁ˺ܶà´Î£¬¶¼Ê§°ÜÁË¡£ ÎÒµÄÊäÈëÎļþÈçÏ£¬Çë´ó¼Ò¿´¿´ÄÄÀï³öÏÖÁË´íÎó£¬Ð»Ð»£¡ 1 $contrl scftyp=rhf runtyp=eda icharg= 0 mult=1 $end 2 $system mwords=300 $end 3 $scf CONV=1.0d-08 DIIS=.true. $end 4 $basis gbasis=sto ngauss=3 $end 5 $guess guess=moread norb=21 $end 6 $morokm iatm(1)=4 $end 7 $data ¡£¡£¡£ 8 $end 9 $vec 10 $end 11 $vec1 12 $end 13 $vec2 14 $end ´íÎóÐÅÏ¢ÈçÏ£º 515 INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. 516 *** ERROR IN READMO: PROBLEM READING ORBITALS! 517 POSSIBLY A DAMAGED OR MANGLED ORBITAL INPUT GROUP? 518 ERROR OCCURED AT ORBITAL= 2 (MODULUS 100= 2), 519 ITS LINE NUMBER= 1 520 DATA READ FROM INPUT WAS ORBITAL= 1 LINE= 3 521 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Mar 4 20:47:57 2012 ÕâÀïnorb ÊÇÊäÈësupermolecule µÄ¹ìµÀÊýÄ¿Â𣿠ÐèÒª¸ø³ösupermolecule µÄ³õʼ²Â²âÂ𣿠ÐèÒª¶ÁÈëÐé¹ìµÀµÄϵÊýÂ𣿠ÔٴθÐл£¡ |
» ²ÂÄãϲ»¶
Òâ´óÀû²©ÂåÄáÑÇ´óѧÕÐÆ¸Ñо¿ÖúÀí2Ãû£¨2D²ÄÁÏ/ï®Àë×ÓÓëÄÆÀë×Óµç³Ø·½Ïò£©
ÒѾÓÐ1È˻ظ´
¹ØÓÚ̼Á¿×ӵ㿹¾úµÄÑо¿
ÒѾÓÐ15È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ283È˻ظ´
ÄÏ´ó»¯Ñ§µ÷¼Á
ÒѾÓÐ11È˻ظ´
²ÄÁÏÓ뻯¹¤ 323 Ó¢Ò»+Êý¶þ+Îﻯ£¬Ò»Ö¾Ô¸£º¹þ¹¤´ó ±¾È˱¾¿ÆË«Ò»Á÷
ÒѾÓÐ5È˻ظ´
26É격
ÒѾÓÐ2È˻ظ´
0703µ÷¼Á
ÒѾÓÐ2È˻ظ´
1
ÒѾÓÐ16È˻ظ´
0703 µ÷¼Á
ÒѾÓÐ4È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ1È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
²£Á§ÖÐË«²ôÏ¡ÍÁÀë×Ó£¬ÄÜÁ¿×ªÒÆ£¬Ó«¹âÊÙÃü£¬Çë½Ì
ÒѾÓÐ6È˻ظ´
Áò»¯ÄÆÔÚ¶à¸ßζÈϲÅÄÜÑõ»¯·Ö½âÉú³ÉÑõ»¯ÄƺͶþÑõ»¯Áò£¡Ð»Ð»
ÒѾÓÐ4È˻ظ´
³£Ñ¹ºÍ¸ßѹÏÂNµÄÄÜÁ¿
ÒѾÓÐ3È˻ظ´
Gaussian¼ÆËãNMR¸ö±ðÔ×ÓÎó²î´ó¸ÃÔõôµ÷Õû
ÒѾÓÐ8È˻ظ´
Ï໥×÷ÓõÄ×òÌìºÍ½ñÌ죺´ÓÁ¦¡¢ÄÜÁ¿µ½ÐÅÏ¢ [µ±È»ÊÇ×ªÔØ]
ÒѾÓÐ6È˻ظ´
¶ÁÈ¡Google½ØÍ¼×ø±êÉú³ÉTXT×ø±êÎļþµÄ³ÌÐò
ÒѾÓÐ14È˻ظ´
gaussian×ÔÑ¡¶àÖØ¶ÈµÄÊäÈëÎÊÌâ
ÒѾÓÐ3È˻ظ´
¹ØÓÚ¹ý¶É̬µÄ¼ÆËãµÄÄÜÁ¿ÎÊÌâ¡£
ÒѾÓÐ7È˻ظ´
Gaussian¼ÆËãµÃµ½µÄǰÏß·Ö×Ó¹ìµÀͼÄÜ˵Ã÷ʲô£¿
ÒѾÓÐ7È˻ظ´
ÇëÎʦÂ-ͪËáõ¥ ͪʽ·Ö½â²¢±ÜÃâËáʽ·Ö½âµÄÌõ¼þ
ÒѾÓÐ4È˻ظ´
ÃÀ¹úEnvia SystemsʵÏÖ400Wh/kgÄÜÁ¿ÃܶȵÄï®Àë×Ó³äµçµç³Ø,Li2MnO3-LiMO2Ìåϵ
ÒѾÓÐ15È˻ظ´
ÈçºÎÌá¸ß»¯Ñ§µçÔ´ÄÜÁ¿Ãܶȵķ´Ë¼
ÒѾÓÐ31È˻ظ´
Çë¶®¼¤¹âÆ÷µÄÅóÓѰïÏÂæ£º¼¤¹âÄÜÁ¿ÃܶÈÊÇÔõôËã³öÀ´µÄ£¿
ÒѾÓÐ18È˻ظ´
×ÜÄÜÁ¿ºÍÐγÉÄܵÄÇø±ð
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚGaussian¼ÆËãÖеÄÄÜÁ¿ÎÊÌâ
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿ORCA, Turbomole, GamessÕâЩÈí¼þ±ÈGAUSSIANÓÐʲôÓÅÊÆÂð
ÒѾÓÐ4È˻ظ´
¡¾ÌÖÂÛ¡¿dlpolyÄÜÁ¿²»ÊÕÁ²
ÒѾÓÐ3È˻ظ´
²»Ï²»¶¶¹Ñ¿
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 9 (Ó×¶ùÔ°)
- ½ð±Ò: 5366.9
- ºì»¨: 2
- Ìû×Ó: 219
- ÔÚÏß: 242.9Сʱ
- ³æºÅ: 1240243
- ×¢²á: 2011-03-21
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2012-03-05 21:51:38
mjjwhs
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 934.3
- É¢½ð: 9
- Ìû×Ó: 75
- ÔÚÏß: 54.9Сʱ
- ³æºÅ: 406738
- ×¢²á: 2007-06-19
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2012-03-05 10:46:14
0000372
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 4157.8
- É¢½ð: 100
- Ìû×Ó: 508
- ÔÚÏß: 426.6Сʱ
- ³æºÅ: 549857
- ×¢²á: 2008-04-22
- רҵ: Óлú·Ö×Ó¹¦ÄܲÄÁÏ»¯Ñ§
3Â¥2012-03-05 21:42:20
²»Ï²»¶¶¹Ñ¿
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 9 (Ó×¶ùÔ°)
- ½ð±Ò: 5366.9
- ºì»¨: 2
- Ìû×Ó: 219
- ÔÚÏß: 242.9Сʱ
- ³æºÅ: 1240243
- ×¢²á: 2011-03-21
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2012-03-05 21:49:51













»Ø¸´´ËÂ¥