±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1002  |  »Ø¸´: 5

ludeng

гæ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿²»Ì«Àí½â¼ª²¼Ë¹º¯ÊýG... ÒÑÓÐ3È˲ÎÓë

ÈõÈõµÄÎÊÒ»¾ä
# opt=qst2 freq ub3lyp/6-31g*
GaussianµÄÊä³öÎļþÖÐÊÇ·ñÒ²¼ÆËãÁË ¼ª²¼Ë¹º¯ÊýG£¿»¹ÊÇͨ¹ý¼ÆËã²ÅÄܵõ½G£¿
EºÍG Ö®¼äÊÇʲô¹ØÏµ£¿¼ÆËãGÓÐʲôÒâÒ壿
лл¿©...
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

¿Éϧ²»ÊÇÄã
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+2): 2011-02-13 14:32:04
ÒýÓûØÌû:
Originally posted by ludeng at 2011-02-12 11:14:03:
ÈõÈõµÄÎÊÒ»¾ä
# opt=qst2 freq ub3lyp/6-31g*
GaussianµÄÊä³öÎļþÖÐÊÇ·ñÒ²¼ÆËãÁË ¼ª²¼Ë¹º¯ÊýG£¿»¹ÊÇͨ¹ý¼ÆËã²ÅÄܵõ½G£¿
EºÍG Ö®¼äÊÇʲô¹ØÏµ£¿¼ÆËãGÓÐʲôÒâÒ壿
лл¿©...

EÓëÄÚÄÜÓйء£Èç¹ûÄãÒª¿¼²ìµÈεÈѹÏÂÒ»¸ö·´Ó¦µÄ×Ô·¢ÐÔ£¬¿ÉÒÔÓüª²¼Ë¹×ÔÓÉÄܵĸıäÁ¿×÷Åоݡ£Èô¼ª²¼Ë¹×ÔÓÉÄܵĸıäÁ¿Îª¸ºÖµËµÃ÷´Ë·´Ó¦¹ý³ÌÊÇ×Ô·¢µÄ¡£
2Â¥2011-02-12 23:08:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
zhou2009(½ð±Ò+2): 2011-02-13 14:32:18
ÒýÓûØÌû:
Originally posted by ludeng at 2011-02-12 11:14:03:
ÈõÈõµÄÎÊÒ»¾ä
# opt=qst2 freq ub3lyp/6-31g*
GaussianµÄÊä³öÎļþÖÐÊÇ·ñÒ²¼ÆËãÁË ¼ª²¼Ë¹º¯ÊýG£¿»¹ÊÇͨ¹ý¼ÆËã²ÅÄܵõ½G£¿
EºÍG Ö®¼äÊÇʲô¹ØÏµ£¿¼ÆËãGÓÐʲôÒâÒ壿
лл¿©...

G£½H£­TS£¬H£½U£«pV¡£Ô­ÔòÉÏ£¬Æ½ºâ̬ÈÈÁ¦Ñ§ÖÐÒ»ÇÐ״̬º¯ÊýµÄ¾ø¶ÔÖµ¶¼ÊÇÎÞ·¨µÃÖªµÄ£¬Ö»ÊǶÔÓÚÈ·¶¨µÄ״̬£¬×´Ì¬º¯ÊýµÄÊýÖµ×ÜÓÐÈ·¶¨µÄ¡£
3Â¥2011-02-12 23:10:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

galaxyqtm

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+2): 2011-02-13 14:32:52
U = E(trans) + E(vib) + E(rot) + E(ele)
You got electronic energy E(ele) from opt calculation
4Â¥2011-02-13 03:16:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ludeng

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by ZJboy at 2011-02-12 23:08:46:

EÓëÄÚÄÜÓйء£Èç¹ûÄãÒª¿¼²ìµÈεÈѹÏÂÒ»¸ö·´Ó¦µÄ×Ô·¢ÐÔ£¬¿ÉÒÔÓüª²¼Ë¹×ÔÓÉÄܵĸıäÁ¿×÷Åоݡ£Èô¼ª²¼Ë¹×ÔÓÉÄܵĸıäÁ¿Îª¸ºÖµËµÃ÷´Ë·´Ó¦¹ý³ÌÊÇ×Ô·¢µÄ¡£

O(¡É_¡É)Oлл¿©
¿Éϧ²»ÊÇÄã
5Â¥2011-02-13 10:50:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ludeng

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by galaxyqtm at 2011-02-13 03:16:35:
U = E(trans) + E(vib) + E(rot) + E(ele)
You got electronic energy E(ele) from opt calculation

O(¡É_¡É)Oлл¿©
¿Éϧ²»ÊÇÄã
6Â¥2011-02-13 10:50:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ludeng µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085600£¬321·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-04-04 7/350 2026-04-04 14:48 by sam3303
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«±±´óѧ085901ÍÁľר˶345Çóµ÷¼Á +3 zxt11111 2026-04-04 3/150 2026-04-04 14:21 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Ò»Ö¾Ô¸9²ÄÁÏѧ˶297ÒѹýÁù¼¶Çóµ÷¼ÁÍÆ¼ö +6 adaie 2026-04-04 7/350 2026-04-04 13:21 by ms629
[¿¼ÑÐ] ²ÄÁÏ383Çóµ÷¼Á +4 ¹ùÑôÑôÑô³É 2026-04-04 4/200 2026-04-04 12:07 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-04-03 10/500 2026-04-04 09:01 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] »¯¹¤µ÷¼Á303·Ö£¬¹ýËļ¶ +28 ÆÜÎà´ý·ç 2026-04-02 28/1400 2026-04-03 21:40 by qlm5820
[¿¼ÑÐ] 329Çóµ÷¼Á£¬Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ£¬²ÄÁϹ¤³Ì£¨085601£© +8 СС»úÁ鳿 2026-03-29 14/700 2026-04-03 19:38 by lijunpoly
[¿¼ÑÐ] 0854Çóµ÷¼Á +3 assdll 2026-04-03 3/150 2026-04-03 14:32 by fxue1114
[¿¼ÑÐ] 282Çóµ÷¼Á ²»Ìôרҵ ÇóÊÕÁô +7 Yam. 2026-03-30 8/400 2026-04-03 14:12 by zhangdingwa
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйú¿ÆÑ§Ôº´óѧ265Çóµ÷¼Á +9 Ìñµ­ye 2026-03-31 10/500 2026-04-03 11:10 by txp1986
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +6 ÏàÐűػá¹ââÍòÕ 2026-03-31 7/350 2026-04-02 23:16 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +5 Ë·Ë·»° 2026-04-02 6/300 2026-04-02 22:02 by barlinike
[¿¼ÑÐ] 298Çóµ÷¼Á +4 zzz£¬£¬r 2026-04-02 7/350 2026-04-02 18:57 by 1939136013¹·×³
[¿¼ÑÐ] 08ÉúÎïÓëҽҩר˶³õÊÔ346ÕÒµ÷¼Á +6 dianeeee 2026-04-01 7/350 2026-04-02 08:23 by guoweigw
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧ¼ÆËã»úר˶£¬³õÊÔ373£¬Áù¼¶Í¨¹ý£¬ +3 ¼ÆËã»ú×·ÃÎÈË 2026-04-01 3/150 2026-04-02 07:57 by fxue1114
[¿¼ÑÐ] 310·ÖÇóµ÷¼Á +4 ³É¹¦Éϰ¶wang 2026-04-01 4/200 2026-04-01 20:35 by liu823948201
[¿¼ÑÐ] ²ÄÁÏר˶306Ó¢Ò»Êý¶þ +7 z1z2z3879 2026-03-31 7/350 2026-04-01 14:50 by ZXlzxl0425
[¿¼ÑÐ] 262Çóµ÷¼Á +9 ÀøÖ¾Ò»¶¨·¢ÎÄÕ 2026-03-31 10/500 2026-04-01 12:22 by sunshine0013
[¿¼ÑÐ] ºÏ·ÊÇøÓòÐÔÖØµãÒ»±¾ÕÐÊÕµ÷¼Á +4 6266jl 2026-03-30 8/400 2026-03-31 18:43 by 6266jl
[¿¼ÑÐ] һ־ԸʳƷ¿ÆÑ§Ó빤³Ì083200Çóµ÷¼Á +4 XQTJZ 2026-03-30 4/200 2026-03-31 04:10 by fmesaito
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û