±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1778  |  »Ø¸´: 10

hongsemenghuan

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ×öIRC·¾¶£¬ÕâÖÖ´íÎóÌáʾʲôÒâ˼£¿

×öIRC·¾¶¼ÆË㣬Ìá½»²»Ò»»á£¬¾ÍËãÍêÁË£¬´ò¿ªlogÎļþ£¬Ìáʾ¡° No guess information found on chk file.
Error termination via Lnk1e in /apps/chem/Gaussian/G09_B01/g09/l401.exe at Fri Jan 10 09:41:53 2014.
¡±
Êǹý¶É̬½á¹¹´íÁËÂ𣿿ÉÊÇÕñ¶¯Çé¿öºÜ·ûºÏÆÚÍûµÄ£¬ÔõÑù¸ÄÕý£¿Ð»Ð»£¡

[ Last edited by hongsemenghuan on 2014-1-10 at 09:55 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

hongsemenghuan

ľ³æ (ÖøÃûдÊÖ)


ÔõôûÈ˻ظ´ÄØ£¿£¿£¿£¿
2Â¥2014-01-10 14:39:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

smutao

½û³æ (ÖøÃûдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2014-01-10 16:13:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
hongsemenghuan: ½ð±Ò+1, лл£¡ 2014-01-15 08:50:52
¼ì²éÊDz»ÊÇÓÃÁËguess=read¶øgjf¶ÔÓ¦µÄȴûÓÐread?
4Â¥2014-01-10 18:55:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

heroæë

ľ³æ (СÓÐÃûÆø)


ÊäÈëÎļþÌùÒ»ÏÂ
5Â¥2014-01-10 21:06:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hongsemenghuan

ľ³æ (ÖøÃûдÊÖ)


%chk=irc_for_rotation2.chk
%nprocshared=8
%mem=4000MB
#p irc=(forward,calcfc) ub3lyp/3-21g geom=allcheck scf(maxcyc=500) symm=loose guess=read test

irc forward_rotation2

0 3
N                 -0.75748200   -1.29756100   -0.15640400
O                 -1.81674300   -1.96714100   -0.22140700
O                  0.61320600   -2.09801000   -0.23205300
C                  0.64741900    0.71977400   -0.05681400
C                 -0.60811400    0.01567800    0.01102900
N                  0.64910300    2.02499700   -0.09231600
N                 -1.69098700    0.83427200    0.28288700
O                 -0.53951800    2.63036300   -0.08157500
O                 -2.88226500    0.43355100    0.12163200
N                  1.83618900   -0.01195700   -0.14626700
O                  3.01697400    0.46549600   -0.11061200
O                  1.54664600   -1.37188100    0.65644200
6Â¥2014-01-12 09:13:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hongsemenghuan

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
4Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-01-10 18:55:44
¼ì²éÊDz»ÊÇÓÃÁËguess=read¶øgjf¶ÔÓ¦µÄȴûÓÐread?

comÎļþÀïȷʵÓÃÁËguess=read,ÊÇÕâ¸öÔ­ÒòÂð£¿ÒªÔõô¸Ä£¿ÊäÈëÎļþÒÑÌù³ö£¬Çë°ïæ¿´¿´°É£¬Ð»Ð»£¡
7Â¥2014-01-12 09:15:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hongsemenghuan

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
3Â¥: Originally posted by smutao at 2014-01-10 16:13:31
guess chk

¸Ä³Éguess=tcheckÖ®ºó£¬Ìá½»×÷Òµºó£¬ÏÔʾ״̬Ϊ¡°C¡±£¬Ôõô¸Ä£¿Ð»Ð»£¡
8Â¥2014-01-12 09:18:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
7Â¥: Originally posted by hongsemenghuan at 2014-01-12 09:15:14
comÎļþÀïȷʵÓÃÁËguess=read,ÊÇÕâ¸öÔ­ÒòÂð£¿ÒªÔõô¸Ä£¿ÊäÈëÎļþÒÑÌù³ö£¬Çë°ïæ¿´¿´°É£¬Ð»Ð»£¡...

ÄãΪɶҪ¶ÁchkÄØ£¿
9Â¥2014-01-12 23:22:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hongsemenghuan

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
9Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-01-12 23:22:02
ÄãΪɶҪ¶ÁchkÄØ£¿...

³õѧÕߣ¬¿´±ðÈ˵ÄÀý×ÓÀï±ßÓÐÕâÏÎÒ¾ÍÌîÉÏÁË¡£ÊÇÕâ²½´íÁËÂð£¿
10Â¥2014-01-13 15:05:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
hongsemenghuan: ½ð±Ò+4, лл°ïæ 2014-01-15 08:51:14
Èç¹ûÄãµÄirc_for_rotation2.chkÊÇÓÉ֮ǰ¼ÆËãµÃµ½µÄ TS µÄ .chk Îļþcopy¶øÀ´£¬ÄÇôÄãÓ¦¸ÃдµÄÊÇirc=(forward,rcfc)¡£

Äã¼ÈȻдÁËcalcfc£¬¿´À´irc_for_rotation2.chkÊÇн¨µÄ£¬ÄÇô×ÔÈ»²»»á´æÔÚguess£¬guess=read×ÔÈ»¶Á²»µ½ÁË...

½â¾ö·½·¨£º
1. °Ñ TS µÄ .chk Îļþcopy¹ýÀ´£¬È»ºóÓà irc=(forward,rcfc) guess=read È¥¶ÁÁ¦³£ÊýºÍguess£»
2. ²»ÓÃTSµÄ .chk Îļþ£¬ÖØÐ¼ÆËãÁ¦³£ÊýºÍ³õʼ²Â²â£¬ÄÇôÓà irc=(forward,calcfc) ¼´¿É, ɾµôguess=read¡£

½¨Òé²ÉÓõÚ1ÖÖ·½·¨£¬ÒòΪµÚ2ÖÖ·½·¨ÓпÉÄܵõ½ºÍÔ­±¾TS²»Í¬µÄÁ¦³£ÊýºÍguess¡£

[ Last edited by fatpig8832 on 2014-1-13 at 16:53 ]
11Â¥2014-01-13 16:52:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ hongsemenghuan µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸211 ³õÊÔ270·Ö Çóµ÷¼Á +7 ¹ÈÓêÉϰ¶ 2026-03-23 8/400 2026-03-28 21:47 by lbsjt
[¿¼ÑÐ] ±¾¿ÆË«·Ç²ÄÁÏ£¬¿ç¿¼Ò»Ö¾Ô¸»ªµç085801µçÆø£¬283Çóµ÷¼Á£¬ÈκÎרҵ¶¼¿ÉÒÔ +6 ֥ʿѩbaoo 2026-03-28 7/350 2026-03-28 21:40 by zhq0425
[¿¼ÑÐ] ±¾¿ÆÐÂÄÜÔ´¿ÆÑ§Ó빤³Ì£¬Ò»Ö¾Ô¸»ªÀíÄܶ¯285Çóµ÷¼Á +7 AZMK 2026-03-28 11/550 2026-03-28 21:01 by xxxsssccc
[¿¼ÑÐ] 295²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +7 1428151015 2026-03-27 7/350 2026-03-28 19:58 by S240
[¿¼ÑÐ] 311£¨085601£©Çóµ÷¼Á +4 liziyeyeye 2026-03-28 4/200 2026-03-28 18:50 by 535743368
[¿¼ÑÐ] 299Çóµ÷¼Á +7 àÅàÅàÅàÅ2 2026-03-27 7/350 2026-03-28 13:09 by ÌÆãå¶ù
[¿¼ÑÐ] 308Çóµ÷¼Á +7 īīĮ 2026-03-27 7/350 2026-03-28 07:43 by ÈÈÇéɳĮ
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +10 ÐÒÔ˵Ľ´½´ 2026-03-22 12/600 2026-03-27 16:08 by muchong357
[ÂÛÎÄͶ¸å] Journal of Mechanical Science and Technology +3 Russ_ss 2026-03-25 5/250 2026-03-27 10:49 by ½С¹û»­´ó±ý
[¿¼ÑÐ] 0703»¯Ñ§Ò»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧ303Çóµ÷¼Á +3 zzffylgg 2026-03-24 3/150 2026-03-27 10:42 by shangxh
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +4 ´Þwj 2026-03-26 4/200 2026-03-27 08:04 by chemisry
[¿¼ÑÐ] 327Çóµ÷¼Á +7 prayer13 2026-03-23 7/350 2026-03-26 20:48 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-26 3/150 2026-03-26 19:57 by nihaoar
[¿¼ÑÐ] 263Çóµ÷¼Á +6 yqdszhdap£­ 2026-03-22 10/500 2026-03-26 13:11 by ¹«èªåÐÒ£
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ339²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +3 ½­ÍùÂôÓã 2026-03-26 3/150 2026-03-26 09:42 by ÍõСǷi
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤328·Öµ÷¼Á +6 ¡££¬¡££¬¡££¬¡£i 2026-03-23 6/300 2026-03-25 22:30 by 418490947
[¿¼ÑÐ] Ò»Ö¾Ô¸±±»¯315 Çóµ÷¼Á +3 akrrain 2026-03-24 3/150 2026-03-24 19:35 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] ²ÄÁÏר˶ÕÒµ÷¼Á +5 ¹þ¹þ¹þºðºðºð¹þ 2026-03-23 5/250 2026-03-24 19:07 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ª´ó»¯Ñ§322Çóµ÷¼Á +4 17501029541 2026-03-23 6/300 2026-03-24 10:21 by ´÷Χ²±µÄСÎÃ×Ó
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û