Znn3bq.jpeg
²é¿´: 2735  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

cj4566

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] gaussian 09ÈܼÁ»¯Ó«¹â·¢ÉäµÄÀý×ÓµÚ4²½ÔËÐгö´í

ÎÒÔÚÔËÐиß˹09µÄÈܼÁÖÐÓ«¹â·¢ÉäµÄÀý×Óʱ³ö´í£¬Ï£Íûǰ±²ÃÇÖ¸µãһϰ¡¡£°´ÕÕhttp://www.gaussian.com/g_tech/g_ur/k_scrf.htmµÄ²½Ö裬ÔÚµÚ4²½µÄʱºò³ö´í£¬×îºó³öÏÖµÄÐÅÏ¢ÊÇ£º
  Cartesian force constants read from checkpoint file:
  04-ac.chk
  Length of force constants on CHK file is     0 NAT3TT is   231
  Error termination via Lnk1e in /chimie/soft/g09/l103.exe

Ö´ÐеļÆËãÊÇ£º
%chk=04-ac
# B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol)
  Geom=Modify Guess=Read Opt=RCFC

Acetaldehyde: excited state opt
Modify geometry to break Cs symmetry
since first excited state is A"

0 1

4 1 2 3 10.0
5 1 2 7 -50.0
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÎÒµÄ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

Illusionist

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by cj4566 at 2012-04-11 14:49:12:
ÄÇ¶ÔÆäËûÌåÏµÄØ£¬ÐèÒª×Ô¼ºËæ±ã¸Ä¸ÄÀ´ÆÆ»µ¶Ô³ÆÐÔ°É¡£

ÎÒËãµÄʱºòû¸Ä£¬ÒòΪ²»ÖªµÀÔõô¸Ä¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤ÎÒÒ²²»ÊǸßÊÖ¡¤¡¤¡¤¡¤

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

6Â¥2012-04-11 16:29:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

Illusionist

Òø³æ (ÕýʽдÊÖ)

¡ï ¡ï
gmy1990: ½ð±Ò+2 2012-04-09 11:28:35
È¥µô ¡°=RCFC¡±
ÒòΪÄãµÄǰһ²½Ã»ÓÐÆµÂʼÆËã¡£
# B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol)
  Geom=Modify Guess=Read Opt

ÕâÑùÓ¦¸ÃûÎÊÌâ
2Â¥2012-04-09 10:24:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj4566

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by Illusionist at 2012-04-09 10:24:43:
È¥µô ¡°=RCFC¡±
ÒòΪÄãµÄǰһ²½Ã»ÓÐÆµÂʼÆËã¡£
# B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol)
  Geom=Modify Guess=Read Opt

ÕâÑùÓ¦¸ÃûÎÊÌâ

Ì«¸ÐлÁË£¬ÎÒÒ²¾õµÃÈ¥µô¡°=RCFC¡±¾Í²»»á±¨´í¡£µ«ÊÇÏ벻ͨΪʲôÀý×ÓÒª¶ÁÄǸöÁ¦³£Êý¡£»¹ÓÐÒ»¸öÎÊÌ⣬ÏÂÃæµÄ4 1 2 3 10.0
5 1 2 7 -50.0 ÊǸıäһ϶þÃæ½ÇÀ´ÆÆ»µ¶Ô³ÆÐÔ°É£¬ÕâÀïºóÃæµÄ½Ç¶ÈÊÇ¿ÉÒÔËæ±ã¸ÄµÄ°É£¬¶ÔÆäËûÌåϵҲֻҪÉÔ΢¸Ä±ä½á¹¹¾ÍÐУ¿Ð»Ð»ÁË£¡
3Â¥2012-04-10 11:39:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Illusionist

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by cj4566 at 2012-04-10 11:39:41:
Ì«¸ÐлÁË£¬ÎÒÒ²¾õµÃÈ¥µô¡°=RCFC¡±¾Í²»»á±¨´í¡£µ«ÊÇÏ벻ͨΪʲôÀý×ÓÒª¶ÁÄǸöÁ¦³£Êý¡£»¹ÓÐÒ»¸öÎÊÌ⣬ÏÂÃæµÄ4 1 2 3 10.0
5 1 2 7 -50.0 ÊǸıäһ϶þÃæ½ÇÀ´ÆÆ»µ¶Ô³ÆÐÔ°É£¬ÕâÀïºóÃæµÄ½Ç¶ÈÊÇ¿ÉÒÔËæ±ã¸ÄµÄ°É£¬¶ÔÆäËû ...

Õâ¸öÎÒÒ²²»Ì«¸ÐÈ·¶¨£¬·´ÕýÎÒËãµÄʱºò¾ÍÊDz»¸ÄµÄ¡£
4Â¥2012-04-10 13:41:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÉúÎïѧ308Çóµ÷¼Á +5 ÏàÐűػá¹ââÍòÕ 2026-04-11 5/250 2026-04-12 18:14 by zhouxiaoyu
[¿¼ÑÐ] µçÆø×¨Ë¶320Çóµ÷¼Á +6 СÂé×Ó111 2026-04-10 6/300 2026-04-12 10:54 by lemon6009
[¿¼ÑÐ] 297Çóµ÷¼Á +17 ORCHID1 2026-04-10 18/900 2026-04-12 09:59 by zhouwenxian
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ289 085602 +33 yangæÃ 2026-04-10 34/1700 2026-04-12 08:11 by Art1977
[¿¼ÑÐ] ҩѧ305Çóµ÷¼Á +8 Â꿨°Í¿¨boom 2026-04-10 8/400 2026-04-12 00:07 by zhouwenxian
[¿¼ÑÐ] Çóµ÷¼Á +6 µçÆø300Çóµ÷¼Á²» 2026-04-08 6/300 2026-04-11 20:14 by ÄæË®³Ë·ç
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á ¿Éµ÷¼Áµ½ÉúÎïÓëÒ½Ò© +8 ÀîÕþÓ¨ 2026-04-06 9/450 2026-04-11 10:36 by wwj2530616
[¿¼ÑÐ] µ÷¼Á +19 СÕÅZA 2026-04-10 20/1000 2026-04-10 22:08 by Öí»á·É
[¿¼ÑÐ] 309Çóµ÷¼Á +14 wdhw 2026-04-10 15/750 2026-04-10 21:06 by zhouxiaoyu
[¿¼ÑÐ] 282£¬µçÆø¹¤³Ìרҵ£¬Çóµ÷¼Á£¬²»Ìôרҵ +9 jggshjkkm 2026-04-10 9/450 2026-04-10 14:55 by ÄæË®³Ë·ç
[¿¼ÑÐ] Çóµ÷¼Á ²ÄÁÏÓ빤³Ì 324·Ö ר˶ +19 ôæôæÒ»ÊéÉú 2026-04-10 21/1050 2026-04-10 11:41 by wp06
[¿¼ÑÐ] 367Çóµ÷¼Á +10 hffQAQ 2026-04-09 10/500 2026-04-09 18:06 by lijunpoly
[¿¼ÑÐ] 085501»úеӢ¶þ77×Ü·Ö294Çóµ÷¼Á£¬½ÓÊÜ¿çרҵѧϰ +6 ÊØ·¨¹«ÃñØÁ¼Í 2026-04-08 6/300 2026-04-09 15:55 by wp06
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-08 12/600 2026-04-09 14:27 by rl1980
[¿¼ÑÐ] ÕÐÊÕÓлú»¯Ñ§¡¢»¯¹¤£¬Ò©Ñ§£¬Ê³Æ·µÆ×¨ÒµÑ§Éú +3 yrfhjgdj 2026-04-08 3/150 2026-04-09 10:15 by QYQX_123
[¿¼ÑÐ] ²ÄÁÏ¿¼ÑÐÇóµ÷¼Á×Ü·Ö280 +30 mkjlz1 2026-04-06 35/1750 2026-04-08 21:25 by cyh¡ª315
[¿¼ÑÐ] 313Çóµ÷¼Á +3 Ê®Áùʰ½ 2026-04-07 3/150 2026-04-07 23:20 by lbsjt
[¿¼ÑÐ] 338Çóµ÷¼Á +5 СÖíºìÉ« 678 2026-04-06 6/300 2026-04-07 21:18 by ÇÇßÕßÕßÕ
[¿¼ÑÐ] 22408 һ־Ը˫һÁ÷È˹¤ÖÇÄÜ300·Ö ËÄÁù¼¶£¬Êý¾Ý·ÖÎö¹ú½± +4 zzfeng123 2026-04-06 6/300 2026-04-07 21:02 by zzfeng123
[¿¼ÑÐ] 307Çóµ÷¼Á +3 Youth@@ 2026-04-07 3/150 2026-04-07 09:25 by СºÚ²»ÅÂÄÑ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û