| ²é¿´: 1341 | »Ø¸´: 3 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
snoopyzhaoÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
|
[½»Á÷]
¡¾ÇóÖú¡¿ÎªÊ²Ã´ÒªÕâô×ö½á¹¹ÓÅ»¯£¿ ÒÑÓÐ3È˲ÎÓë
|
||
|
¿´µ½Ò»¸ö CASSCF ϱ½µÄ½á¹¹ÓÅ»¯¹¤×÷£¬¶ÔÆäÖеIJ½Öè²»ÊǺÜÀí½â£¬Çë½Ì°æÉϸ÷λǰ±²£¬Ð»Ð»£¡ http://www.ch.ic.ac.uk/robb/casscf_benzene_handout.php ÓÅ»¯¹ý³ÌÊÇÕâ¸öÑù×ӵģº 1£©RHF/STO-3G Pop=Full Nosymm ×¢£ºÎÒ²»Çå³þÕâÀïΪʲôҪÓà Nosymm£¬±½ÊÇ D6h µÄ¶Ô³ÆÐÔ£¬µ«ÎªÊ²Ã´ÕâÀïÒªÓà Nosymm 2£©CAS(6,6)/STO-3G Guess=(read,alter) Nosymm Pop=Full ×¢£ºÕâ¸öËÆºõûÓÐʲôÎÊÌ⣬½«¹ìµÀ 17 Óë 19 »¥»»¡£ÊäÈëµÄ½á¹¹ÎļþÓëÉϸöÎļþÏàͬ¡£ 3£©#P CAS(6,6)/STO-3G Guess=read Pop=Full Nosymm IOp(5/42=1) ×¢£ºÕâÒ»²½²»ÖªµÀÊDz»ÊDZØÐëµÄ¡£¿´ÁËһϰïÖúÎļþ IOp(5/42=1) µÄÒâ˼ÊÇ Number of orbitals to localize. 1 Set up for CAS-MP2. 4£©#P CAS(6,6)/STO-3G Guess=read Opt Pop=Full Nosymm ×¢£ºÔÚ STO-3G ϽøÐнṹÓÅ»¯¡£ 5£©#P CAS(6,6)/4-31G Guess=read Pop=Full Nosymm Geom=check ×¢£ºÔÚ4-31G ϽøÐе¥µãÄܵļÆËã¡£ 6£©#P CAS(6,6)/6-31G* Guess=read Opt Pop=Full Nosymm ×¢£ºÔÚÄ¿±ê»ù×é 6-31G* ϽøÐнṹÓÅ»¯¡£ÆäÊäÈëµÄ½á¹¹ÎļþÊÇ 4£©µÄÓÅ»¯½á¹¹¡£ ÎÒµÄÎÊÌâÊÇ£¬ÎªÊ²Ã´Òª½øÐÐµÚ 5£©²½µÄµ¥µãÄܵļÆËã¡£ÔÚÕâ¸öÀý×ÓÖУ¬Ò²¸ø³öÁËÔÒò£¬µ«ÎÒ²»ÄÜÀí½â£º Çë¸÷λǰ±²½â»ó£¬Ð»Ð»£¡ |
» ²ÂÄãϲ»¶
¸ßЧ΢ÄÉÃ×´¢ÄܲÄÁÏÓë²úÒµ»¯ÍƽøÊµÑéÊÒ ËÕÖÝ ÕÐÊÕ˶ʿÑо¿Éú£¨º¬µ÷¼Á£©
ÒѾÓÐ0È˻ظ´
ÎÂÖÝ´óѧÐÂÄÜÔ´²ÄÁÏ΢¹ÛËÝÔ´¿ÎÌâ×éÕÐÊÕ2026¼¶²©Ê¿Ñо¿Éú£¨²ÄÁÏ¡¢»¯Ñ§·½Ïò£©
ÒѾÓÐ6È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ169È˻ظ´
²ÄÁÏÓ뻯¹¤ 323 Ó¢Ò»+Êý¶þ+Îﻯ£¬Ò»Ö¾Ô¸£º¹þ¹¤´ó ±¾È˱¾¿ÆË«Ò»Á÷
ÒѾÓÐ5È˻ظ´
26É격
ÒѾÓÐ2È˻ظ´
°ÍÀèÎ÷á·´óѧ£¨Universit¨¦ Paris Cit¨¦£©Fayna MAMMERI µ¼Ê¦Ñ°ÕÒCSC¹«Åɲ©Ê¿Éú
ÒѾÓÐ9È˻ظ´
ÖйúÉ¢ÁÑÖÐ×ÓÔ´³ÏƸ¡°AI²ÄÁϼÆË㡱·½Ïò²©Ê¿ºó/Ö°¹¤
ÒѾÓÐ87È˻ظ´
ÄÜÔ´»·¾³Ð²ÄÁÏÑо¿ÍÅ¶Ó µ¼Ê¦½éÉÜ Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
ÄÜÔ´»·¾³Ð²ÄÁÏÑо¿ÍÅ¶Ó µ¼Ê¦½éÉÜ Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
ÄÜÔ´»·¾³Ð²ÄÁÏÑо¿ÍÅ¶Ó µ¼Ê¦½éÉÜ Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
н¨Ì¼ÄÉÃ׹ܣ¬½øÐнṹÓÅ»¯£¬ÎªÊ²Ã´ÎåÌì²ÅËãÍꣿ
ÒѾÓÐ6È˻ظ´
ÓÃSiesta½øÐвôÔÓºóµÄ½á¹¹ÓÅ»¯Ê±£¬ÎªÊ²Ã´×÷ÓÃÔÚÿ¸öÔ×ÓÉϵÄÁ¦ÊÇÕñµ´µÄ£¿
ÒѾÓÐ5È˻ظ´
·Ö×ӽṹÓÅ»¯
ÒѾÓÐ8È˻ظ´
¡¾»î¶¯or×ÊÔ´¡¿vasp¾§Ìå½á¹¹ÓÅ»¯
ÒѾÓÐ142È˻ظ´
¡¾ÇóÖú¡¿VASPÔõô×ö¾§¸ñ²ÎÊýµÄ½á¹¹ÓÅ»¯
ÒѾÓÐ17È˻ظ´
¡¾ÇóÖú¡¿Ò»¸ö½á¹¹ÓÅ»¯µÄÎÊÌâ
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿ÓÅ»¯µÄ½á¹û£¬scf¼ÆËã¸Ã½á¹¹£¬forceΪʲôÈÔÈ»ºÜ´ó£¿
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú³É¹¦¡¿CNEBºó,»¹ÐèÒª×ö½á¹¹ÓÅ»¯?
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú³É¹¦¡¿VASPÖУ¬ÈçºÎ¹Ì¶¨´Å¾Ø×ö½á¹¹ÓÅ»¯
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿½á¹¹ÓÅ»¯Ê±ÉèÖÃISIF=4ʱ²»ÊÕÁ²ÈçºÎ½â¾ö
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿ÓÅ»¯¹ý³ÌÖнṹÖеÄÁ½¸öÔ×ÓΪʲôԽÅÜÔ½½ü£¬Ö±ÖÁÏà½Ó
ÒѾÓÐ25È˻ظ´
snoopyzhao
ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)
- QCÇ¿Ìû: 1
- Ó¦Öú: 157 (¸ßÖÐÉú)
- ¹ó±ö: 0.02
- ½ð±Ò: 18844.7
- ºì»¨: 29
- Ìû×Ó: 3803
- ÔÚÏß: 1422.4Сʱ
- ³æºÅ: 183750
- ×¢²á: 2006-02-13
- רҵ: ÎÛȾÉú̬»¯Ñ§
3Â¥2010-05-04 15:23:42
ggdh
ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)
-

ר¼Ò¾Ñé: +69 - QCÇ¿Ìû: 2
- Ó¦Öú: 52 (³õÖÐÉú)
- ½ð±Ò: 1747.4
- É¢½ð: 10
- ºì»¨: 18
- Ìû×Ó: 697
- ÔÚÏß: 206.1Сʱ
- ³æºÅ: 96968
- ×¢²á: 2005-11-08
- ÐÔ±ð: GG
- רҵ: »¯Ñ§ÉúÎïѧÓëÉúÎïÓлú»¯Ñ§
- ¹ÜϽ: Á¿×Ó»¯Ñ§
2Â¥2010-05-04 15:18:58
huilovezhe
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 869.9
- ºì»¨: 2
- Ìû×Ó: 195
- ÔÚÏß: 149.3Сʱ
- ³æºÅ: 1992184
- ×¢²á: 2012-09-11
- רҵ: ¸ß·Ö×Ӻϳɻ¯Ñ§
4Â¥2016-03-28 13:57:49













»Ø¸´´ËÂ¥