Znn3bq.jpeg
²é¿´: 973  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

hanchunmia

гæ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿TDDFT¼ÆËãÈýÖØÌ¬Äܼ¶£¬µÃµ½µÄÖµÊǸºµÄ£¬¶øÇÒ³¬¹ý100 eV

ÐÂÊÖÇóÖú£¬ºÇºÇ
×î½üÓÃTDDFT·½·¨¼ÆËãÒ»¸ö·¼»·»¯ºÏÎïµÄÈýÖØÌ¬Äܼ¶£¬½á¹ûºÜ¿äÕÅ£¬Çë½ÌÈçºÎ½â¾ö£¬Ð»Ð»£¡
ÎÒÏÈÓÃb3lypºÍ6-31g*ÓÅ»¯·Ö×ӽṹ£¬È»ºóÓÃÏÂÃæµÄ·½·¨¼ÆËãµÚÒ»ÈýÖØÌ¬Äܼ¶£º
# B3LYP/6-31G td=(Triplet,nstates=1) scf=direct
½á¹ûËã³öÀ´Ê±£º
Excited State   1:   Triplet-A      -124.3330 eV    -9.97 nm  f=0.0000
      83 ->515         0.10069
      98 ->515        -0.10944
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.
Çë½ÌΪʲôËã³öÀ´µÄÖµÕâô´ó£¿Ôõô½â¾ö£¡
лл£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

hanchunmia

гæ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by sealanlan at 2011-04-14 10:40:15:
ÄãµÄ¼ÆËã·½·¨Ð´µÄÊÇ
# B3LYP/6-31G td=(Triplet,nstates=1) scf=direct
ÊDz»ÊÇÓ¦¸ÃΪB3LYP/6-31G*°¡£¿

²»¼Ó*²»»áµ¼Ö½á¹ûÆ«²îÕâô´ó°É£¿
3Â¥2011-04-14 14:48:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

sealanlan

Ìú³æ (ÕýʽдÊÖ)


ÄãµÄ¼ÆËã·½·¨Ð´µÄÊÇ
# B3LYP/6-31G td=(Triplet,nstates=1) scf=direct
ÊDz»ÊÇÓ¦¸ÃΪB3LYP/6-31G*°¡£¿
2Â¥2011-04-14 10:40:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qzhaosdu

½ð³æ (ÖøÃûдÊÖ)


Õâ¸ö¼ÆËãûÒâÒå°É£¬Ã»ÖØÔ­×ӵϝºÏÎïS²îֵΪ0µÄ²ÅÓпÉÄÜԾǨ£¬ÄãËã³öÀ´µÄf¶¼Îª0ÁË
4Â¥2011-04-14 14:54:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hanchunmia

гæ (СÓÐÃûÆø)


Ŷ¡­¡­ÄÇÔõô֪µÀSÖµÊDz»ÊÇΪ0ÄØ£¿f´ú±íʲô°¡£¿Ð»Ð»£¡
5Â¥2011-04-14 15:18:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 299Çóµ÷¼Á +8 ZVVZ13 2026-04-08 8/400 2026-04-12 00:40 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 085400 328·Ö Çóµ÷¼Á +10 ιÄãÒ»¸ö´ó³È×Ó 2026-04-09 14/700 2026-04-11 19:53 by lqspecial
[¿¼ÑÐ] 268Çóµ÷¼Á +3 ÄãºÃtg 2026-04-05 5/250 2026-04-11 16:45 by Delta2012
[¿¼ÑÐ] 0859£¬337Çóµ÷¼Á +4 ÑÐs. 2026-04-10 4/200 2026-04-11 11:34 by caotw2020
[¿¼ÑÐ] 285Çóµ÷¼Á +8 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 11/550 2026-04-11 11:28 by ×ÏêØ×ÏÆå
[¿¼ÑÐ] 283Çóµ÷¼Á£¬¹¤¿Æ£¡ +12 ËÕ´òË®7777 2026-04-08 12/600 2026-04-11 10:28 by ÄæË®³Ë·ç
[¿¼ÑÐ] 293Çóµ÷¼Á +6 ÓÂÔ¶¿â°®314 2026-04-08 6/300 2026-04-11 10:08 by zhq0425
[¿¼ÑÐ] 263ÄÜÔ´¶¯Á¦×¨Ë¶Çóµ÷¼Á +4 ¼Ó´óºÅ·¹ºÐ´ü 2026-04-10 4/200 2026-04-10 20:52 by gong120082
[¿¼ÑÐ] ÖпÆÔº×Ü·Ö315Çóµ÷¼Á +8 lallalh 2026-04-09 8/400 2026-04-10 19:30 by dick_runner
[¿¼ÑÐ] Ò»Ö¾Ô¸¿ó´ó£¬²ÄÁϹ¤³Ìר˶314·Ö£¬0856¿Éµ÷¶¼¿ÉÒÔ +15 ÎÞи¿É»÷µÄ¾ÞÈË 2026-04-09 15/750 2026-04-10 18:10 by hmn_wj
[¿¼ÑÐ] 336²ÄÁÏÓ뻯¹¤085600Çóµ÷¼Á +21 Ë®ÐǼÇinfp 2026-04-05 24/1200 2026-04-10 15:28 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Ê¦·¶ÉúÎïѧ326·Ö£¬Çóµ÷¼Á +8 Áõīī 2026-04-09 8/400 2026-04-10 12:00 by pengliang8036
[¿¼ÑÐ] ²ÄÁÏר˶(0856) 339·ÖÇóµ÷¼Á +9 ¹þ¹þ¹þ¶ì¹þ¹þ¹þ 2026-04-09 10/500 2026-04-09 20:01 by Orcid
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¹¤085600 331·Ö +6 ÌìÏÂww 2026-04-09 6/300 2026-04-09 18:59 by l_paradox
[¿¼ÑÐ] 308Çóµ÷¼Á +17 īīĮ 2026-04-06 17/850 2026-04-09 09:25 by Ò¼ÍùŸoǰ
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +4 ö©??? 2026-04-08 4/200 2026-04-08 21:44 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 265Çóµ÷¼Á +19 Сľ³æ085600 2026-04-06 21/1050 2026-04-08 10:38 by ÄæË®³Ë·ç
[¿¼ÑÐ] 11408 325·Ö +3 jgtxuxgkx 2026-04-07 3/150 2026-04-07 23:10 by lbsjt
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÖÕ²»ËÆ´Óǰ 2026-04-05 3/150 2026-04-05 22:23 by hemengdong
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-05 4/200 2026-04-05 20:13 by à£à£à£0119
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û