Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 4698  |  »Ø¸´: 25
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

jj2006

ľ³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿ÐÂÊÖ¹ØÓÚgaussianÔËÐÐÇóÖú£¡£¨¼±£¡¼±£¡¼±£¡ÐüÉÍÇó½â£¡£©

±¾È˲ËÄñ£¬¸Õ¿ªÊ¼Ñ§Ï°gaussian£¬¾­¹ýÒ»¸öÐÇÆÚÃþË÷£¬ÖÕÓÚ°²×°³É¹¦Èí¼þlinux RedHat°æ.
µ«ÊÇÊäÈë²âÊÔÎĵµºó£¬Êä³öÎļþ×îºóÖ»µ½ÕâÒ»²½£¨ÈçÏÂÃæËùʾ£©£º
Rotational constants (GHZ):    919.0227225    408.0852053    282.5991530
Standard basis: STO-3G (5D, 7F)
There are     4 symmetry adapted basis functions of A1  symmetry.
There are     0 symmetry adapted basis functions of A2  symmetry.
There are     1 symmetry adapted basis functions of B1  symmetry.
There are     2 symmetry adapted basis functions of B2  symmetry.
Integral buffers will be    131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
     7 basis functions,    21 primitive gaussians,     7 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1571759100 Hartrees.
NAtoms=    3 NActive=    3 NUniq=    2 SFac= 1.69D+00 NAtFMM=   80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=     7 RedAO= T  NBF=     4     0     1     2
NBsUse=     7 1.00D-06 NBFU=     4     0     1     2
Õâ¸ö½á¹ûÓë¸ø³öµÄ±ê×¼Êä³öÃ÷ÏÔ²»Í¬£¨ËƺõûÓмÆËãÍê±Ï£©¡£
ÎÒÓÖÒÀ´ÎÊäÈëÁËtop¡ª¡ªu¡ª¡ªusrÃüÁî¼ì²âϵͳ½ø³Ì£¬²¢Ã»Óз¢ÏÖÓÐÏà¹Øgaussian³ÌÐòÖ´ÐУ¬»»Á˲»Í¬ÊäÈëÎĵµ£¨À´×ÔСľ³æ£¬ÕýÈ·ÐÔÒò¸Ã²»»áÓÐÎÊÌ⣩£¬Öظ´Á˺ܶà´Î£¬½á¹ûÒÀÈ»£¬¾ùûÓÐÔÚ×îºóµÄlog¿´µ½ÈÎÎñ½áÊøµÄÏÔʾ¡£
ÎÒÏëÖªµÀµ½µ×ÊdzÌÐò±¾ÉíûÓа²×°ºÃ£¿»¹ÊÇÎҵIJÙ×÷²»µ±½áÊøÁ˳ÌÐò£¿»òÕßgaussian³ÌÐòÒÀÈ»ÔÚÖ´ÐУ¬Ö»ÊÇÎÒûÓп´µ½£¿ÔõÑù²ÅÖªµÀgaussianÊÇ·ñ°²×°³É¹¦£¿ÈçºÎÖªµÀÖ´ÐгÌÐòÊÇ·ñÒÀÈ»½øÐÐ?Ï£Íû´ó¼Ò¸øÓèÖ¸µã£¬²»Ê¤¸Ð¼¤£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Gaussian

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

chiweijie

½û³æ (ÖøÃûдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

22Â¥2011-01-17 10:43:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 26 ¸ö»Ø´ð
¡ï
zhou2009(½ð±Ò+1): 2011-01-15 19:25:25
jj2006(½ð±Ò+10): 2011-01-15 20:10:52
gaussian¿Ï¶¨Êǰ²×°³É¹¦ÁË£¬µ«ÊÇÓÉÓÚijÖÖ²Ù×÷£¬»¹Ã»ËãÍêÄã°Ñgaussian¸øÍ£ÁË
2Â¥2011-01-15 19:03:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jj2006

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by coolrainbow at 2011-01-15 19:03:44:
gaussian¿Ï¶¨Êǰ²×°³É¹¦ÁË£¬µ«ÊÇÓÉÓÚijÖÖ²Ù×÷£¬»¹Ã»ËãÍêÄã°Ñgaussian¸øÍ£ÁË

µ«ÊÇÎÊÌâÊÇÎÒÖ®ºó²¢Ã»ÓнøÐÐÆäËûµÄ²Ù×÷£¬Ôõô²ÅÖªµÀgaussianÊÇ·ñ»¹ÔÚÔËÐÐÄØ£¿×î¼òµ¥µÄ¼ÆËãÐèÒª¶à¾Ã£¿¹Ø±ÕÖÕ¶ËÊDz»ÊǵÈÓÚÖ±½Ó½áÊøÁ˳ÌÐò£¿
3Â¥2011-01-15 20:13:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jj2006

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by coolrainbow at 2011-01-15 20:26:09:
ºÜÓпÉÄÜ

Ôõô²ÅÖªµÀgaussianÊÇ·ñ»¹ÔÚÔËÐÐÄØ£¿×î¼òµ¥µÄ¼ÆËãÐèÒª¶à¾Ã£¿
5Â¥2011-01-15 20:56:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 307Çóµ÷¼Á +13 ³¬¼¶ÒÁ°º´óÍõ 2026-04-06 13/650 2026-04-08 01:19 by 1018329917
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +5 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-05 6/300 2026-04-07 22:16 by hemengdong
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©2£¬²ÄÁÏÓ뻯¹¤308Çóµ÷¼Á +16 ÐܶþÏëÉϰ¶ 2026-04-04 17/850 2026-04-07 14:58 by BruceLiu320
[¿¼ÑÐ] ²ÄÁϹ¤³Ì302·ÖÇóµ÷¼Á +13 zyxÉϰ¶£¡ 2026-04-04 13/650 2026-04-07 11:14 by Ê«Óë×ÔÓÉ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£º£Ñó´óѧ083200ʳƷѧ˶£¬Çóµ÷¼Á£¬½ÓÊÜÆäËûרҵ +9 whatÕÅ 2026-04-01 11/550 2026-04-07 09:45 by momoð©
[¿¼ÑÐ] 285Çóµ÷¼Á +15 ŶßϺôo 2026-04-04 17/850 2026-04-06 23:02 by chenzhimin
[¿¼ÑÐ] 287·ÖÇóµ÷¼Á ÓÐרÀû¹ú½±Ò»Ö¾Ô¸¹þ¹¤´ó085406 +6 °×Ò׳½ 2026-04-06 7/350 2026-04-06 22:46 by 875465
[¿¼ÑÐ] 08600ÉúÎïÓëÒ½Ò©-327 +9 18755400796 2026-04-05 9/450 2026-04-06 22:35 by 52305043001
[¿¼ÑÐ] ÇóÖú +3 ¿¨¿¨¶«88 2026-04-06 4/200 2026-04-06 15:28 by going home
[¿¼ÑÐ] Çóµ÷¼Á +5 chenxrlkx 2026-04-05 7/350 2026-04-06 07:54 by houyaoxu
[¿¼ÑÐ] 348Çóµ÷¼Á +3 ³µÀå×Ózzz 2026-04-05 3/150 2026-04-05 20:30 by à£à£à£0119
[¿¼ÑÐ] 400·ÖÇóµ÷¼Á +3 ÞÏÞÎÇÒÄÓÍ· 2026-04-04 3/150 2026-04-04 08:41 by jp9609
[¿¼ÑÐ] 305Çóµ÷¼Á +3 77Qi 2026-04-03 3/150 2026-04-03 23:01 by qzxyhcsy
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] ¿¼Ñе÷¼Á +8 ²»°®ºÈÒûÁÏ 2026-04-03 8/400 2026-04-03 16:40 by Mistake-J
[¿¼ÑÐ] 279Çóµ÷¼Á +6 qazplm0852 2026-04-02 6/300 2026-04-03 10:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼²ÄÁÏ¿ÆÑ§Ó빤³Ì288·Ö£¬Çóµ÷¼Á +14 Êdz½°¡ 2026-04-02 14/700 2026-04-02 21:10 by dongzh2009
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-01 6/300 2026-04-02 15:49 by liumengping
[¿¼ÑÐ] Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§¹¤³Ì£¨×¨Ë¶£©-Êý¶þÓ¢¶þ406·Ö-Çóµ÷¼Á +5 Ïô󻯹¤ 2026-04-01 5/250 2026-04-02 10:03 by jp9609
[¿¼ÑÐ] »·¾³¹¤³Ìµ÷¼Á +9 hyzzzzzzz. 2026-04-01 9/450 2026-04-01 14:20 by salamander`
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û