±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3221  |  »Ø¸´: 45

zhangmt

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÎÒ½ÐMT

·Ç³£¾«²Ê¡£
һȺ×ÔÒÔΪÕýÒåÁÝÈ»µÄÄêÇáÈ˽«Ò»Çв»ÄÜÒÔ¿ÆÑ§½âÊ͵ÄÊÂÇ鶨ÐÔΪ·â½¨ÃÔÐŲ¢´óµ¶À«¸«µØ½øÐÐÏûÃð£¬ÆäʵÕâÊÇÐÞÑø²»×ãѧʶdz±¡µÄÒ»ÖÖÌåÏÖ£¬Ò²ÊǿɶñµÄƫִºÍÓÞ´ÀµÄ×ÔÒÔ
41Â¥2010-12-10 12:39:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mchen10

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by ykwang at 2010-12-10 06:04:51:


¶ÔÓÚ·ÇÆ½ÃæµÄC2v¶Ô³ÆÐԵķÖ×Ó£¬¹ßÀýÊǽ«°üº¬Ô­×ÓÊý×î¶àµÄ¶Ô³ÆÃæÑ¡ÎªYZÃæ(H2OÖ»ÊÇÕâÒ»ÒªÇóµÄÌØÀý)¡£Èç¹ûXZÃæÓëYZÃæ°üº¬ÏàͬÊýÄ¿µÄÔ­×Ó£¬Ôò½«°üº¬ÖØÔ­×Ó[/b ...

I don't know how a specific program would do it. But what many codes are doing is to diagonalize the moment of inertia tensor. Therefore, if there has to be a rule, the rule should be concerned about both the atomic number and position to the center of mass. It will be really complicated.

Anyway, glad to have had a discussion on that. thanks. I bet there are much more important problem to crank in Quantum Chem, this is just a minor one. Let's move over to something else?
¸üÍ´¿àµÄÊÇÃÎûÐÑ·ÒѾ­²»ÄÜ×ßÁË
42Â¥2010-12-11 01:04:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

8tao7

ľ³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by ykwang at 2010-12-09 16:52:12:


Ê×ÏÈÕë¶Ô³ÌÐòµÄÎÊÌâ˵¼¸¾ä£º

Á¿×Ó»¯Ñ§³ÌÐò°üµÄÖ÷Ö¼Êǽâ¾ö¸´ÔӵļÆËãÎÊÌ⣬¹ÊÔÚһЩϸ½ÚÉÏ×öµÃ²¢²»ºÃ¡£¾ßÌåÄÜ×öµ½Ê²Ã´³Ì¶ÈÈ¡¾öÓÚ³ÌÐòÔ±µÄ×¨ÒµËØÖÊ£¬¶ø²»Í¬³ÌÐò°ü×÷ÕßµÄ×¨ÒµËØÖÊÈ´²î±ðºÜ´ó¡£Äã²»ÄÜÖ¸Íû³ÌÐò°Ñ ...

ÍõÀÏʦ£¬¸øÎÒ´«Ò»·Ý¡¶¶Ô³ÆÐÔ¡¢¹ìµÀºÍ¹âÆ×¡·Õâ±¾ÊéµÄµç×Ó°æ°É£¬Ðì¹ãÖÇÒëµÄ£¬Âé·³Äú´«µ½8tao7@163.com£¬·Ç³£¸Ðл°¡£¬ÎÒÏëºÃºÃѧѧ¡£
ÓÐÐÅÑö£¬ÓÐÄ¿±ê£¬Ò»²½²½µØ×ߣ¬×îÖÕ»áʵÏֵģ¡
43Â¥2010-12-27 20:21:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ykwang

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by 8tao7 at 2010-12-27 20:21:03:
ÍõÀÏʦ£¬¸øÎÒ´«Ò»·Ý¡¶¶Ô³ÆÐÔ¡¢¹ìµÀºÍ¹âÆ×¡·Õâ±¾ÊéµÄµç×Ó°æ°É£¬Ðì¹ãÖÇÒëµÄ£¬Âé·³Äú´«µ½8tao7@163.com£¬·Ç³£¸Ðл°¡£¬ÎÒÏëºÃºÃѧѧ¡£

ÎÒûÓеç×Ӱ棬ҲûÓÐɨÃèÒÇ¡£ÉÏ´ÎΪÁ˻شðһλ³æÓѵÄÎÊÌ⣬»¹ÊÇÕÒ±ðÈ˰ïæɨÁËÁ½Ò³¡£ÄãÊÔ×ÅÔÚÍøÉÏËÑһϣ¬Ëµ²»¶¨»áÕÒµ½µç×Ó°æµÄ¡£
Nothing_Is_Impossible!
44Â¥2010-12-27 22:12:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

8tao7

ľ³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by ykwang at 2010-12-27 22:12:42:


ÎÒûÓеç×Ӱ棬ҲûÓÐɨÃèÒÇ¡£ÉÏ´ÎΪÁ˻شðһλ³æÓѵÄÎÊÌ⣬»¹ÊÇÕÒ±ðÈ˰ïæɨÁËÁ½Ò³¡£ÄãÊÔ×ÅÔÚÍøÉÏËÑһϣ¬Ëµ²»¶¨»áÕÒµ½µç×Ó°æµÄ¡£

ºÃµÄ£¬Ð»Ð»ÍõÀÏʦ£¬Ëѹý£¬ÕÒµ½Ò»±¾²¹±àµÄ£¬ÎÒÔÙÕÒÕÒÓÐûÓÐÈ«²áµÄ¡£
ÓÐÐÅÑö£¬ÓÐÄ¿±ê£¬Ò»²½²½µØ×ߣ¬×îÖÕ»áʵÏֵģ¡
45Â¥2010-12-28 14:50:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gmy1990

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
42Â¥: Originally posted by mchen10 at 2010-12-11 01:04:15
I don't know how a specific program would do it. But what many codes are doing is to diagonalize the moment of inertia tensor. Therefore, if there has to be a rule, the rule should be concerned a ...

There is a rule named "Mulliken Recommendation" in the Gaussian program package, please refer the "Gaussian Programmer's Reference".
46Â¥2013-04-05 20:49:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ superfan µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +21 111623 2026-04-04 23/1150 2026-04-07 02:16 by BruceLiu320
[¿¼ÑÐ] 085600£¬321·ÖÇóµ÷¼Á +14 ´ó²öС×Ó 2026-04-04 15/750 2026-04-06 22:58 by qlm5820
[¿¼ÑÐ] 273Çóµ÷¼Á +20 ÂóС¶£µ± 2026-04-06 23/1150 2026-04-06 22:22 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£º£Ñó´óѧ083200ʳƷѧ˶£¬Çóµ÷¼Á£¬½ÓÊÜÆäËûרҵ +9 whatÕÅ 2026-04-01 10/500 2026-04-06 22:15 by qlm5820
[¿¼ÑÐ] ²ÄÁϹ¤³Ìµ÷¼Á +3 СÁõͬѧ߹߹ 2026-04-06 4/200 2026-04-06 20:56 by lbsjt
[¿¼ÑÐ] 0855Çóµ÷¼Á²ÄÁÏ +11 ºìÌÒׯׯ 2026-04-04 12/600 2026-04-06 10:26 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0860 Çóµ÷¼Á Ò»Ö¾Ô¸¹ú¿Æ´ó 348 ·Ö +3 WiiiP 2026-04-03 3/150 2026-04-05 17:43 by Ecowxq666£¡
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-02 3/150 2026-04-05 13:02 by arrow8852
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-04 4/200 2026-04-05 09:44 by zhq0425
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +12 ²×º£ÇáÖÛe 2026-04-03 13/650 2026-04-04 23:45 by lqwchd
[¿¼ÑÐ] 26¿¼Ñе÷¼Á0710 0860 +9 ²¹²¹²»²¹ 2026-04-03 14/700 2026-04-04 23:32 by ¹û¶³´óÍõ
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +7 ÏàÐűػá¹ââÍòÕ 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤´óѧ£¬080500ѧ˶£¬317·Ö£¬Çóµ÷¼Á +13 s1145 2026-03-31 15/750 2026-04-03 11:44 by msi123
[»ù½ðÉêÇë] ÇëÎʹ²Í¬Í¨Ñ¶ºÍ¹²Í¬Ò»×÷µÄÈϿɶÈÎÊÌâ 10+4 psa1234 2026-04-01 10/500 2026-04-03 11:08 by Kittylucky
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ²ÄÁÏѧ˶328·ÖÇóµ÷¼Á +6 1¶Îʱ¼ä 2026-03-31 7/350 2026-04-02 13:57 by 3041
[¿¼ÑÐ] 265Çóµ÷¼Á +11 yelck 2026-04-01 12/600 2026-04-01 19:12 by 549790059
[¿¼ÑÐ] 08¹¤¿Æ275Çóµ÷¼Á£¬¿É¿ç¿¼¡£ +5 AaAa7420 2026-03-31 5/250 2026-04-01 15:21 by 159357hjz
[¿¼ÑÐ] 322Çóµ÷¼Á +8 ÈýË®sss 2026-04-01 8/400 2026-04-01 10:19 by ÌÆãå¶ù
[¿¼ÑÐ] 339Çóµ÷¼Á +5 zjjkt 2026-03-31 5/250 2026-04-01 09:18 by JourneyLucky
[¿¼ÑÐ] 323·Ö ʳƷÓëÓªÑøµ÷¼Á +3 ºÙooo 2026-03-31 3/150 2026-03-31 09:38 by longlotian
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û