±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 777  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

[½»Á÷] ¡¾ÇóÖú¡¿´ó¼ÒÅÜÒ»ÏÂÕâ¸öÁ·Ï°°É£¿¡¾Òѽâ¾ö¡¿ ÒÑÓÐ3È˲ÎÓë

Õâ¸öÁ·Ï°ÊÇ Exploring Chemistry With Electronic Structure Methods µÚ¶þ°æÉϵ쬵«ÎÒÔÚ G03 ÏÂ×ÜÊÇÅܲ»¹ýÈ¥¡£¶øÇÒ³öÀ´µÄÐÅÏ¢Ò²ÓëÊéÖн²µÄ²»ÍêȫһÑù£¬ÇëÎÊÊÇÔõô»ØÊ¶ù°¡¡­¡­

лл£¡

9_05A.GJF
CODE:
%chk=acro_cas
#T UHF/STO-3G Test Pop=NaturalOrbitals

UHF on triplet acrolein at CAS(6,5) 6-31G(d) geometry

0 3
1           2.115265     .724253     .0
6           1.205979    1.301091     .0
6           -.000563     .710537     .0
1           1.319329    2.369473     .0
6           -.150020    -.762696     .0
1           -.913453    1.280195     .0
8          -1.215893   -1.325327     .0
1            .780042   -1.336474     .0

9_05B.GJF
CODE:
%chk=acro_cas
#T CAS(6,5,UNO)/STO-3G Test Geom=Check Guess=(Read,Alter)

CAS 6,5 using triplet UNO orbitals

0 3

! Bring A" into the active space
6 13

--Link1--
%Chk=acro_cas
#T CAS(6,5)/6-31G(d) Test Geom=Check Guess=Read

CAS 6,5 in extended basis set

0 3

--Link1--
%Chk=acro_cas
#T CAS(6,5,NRoot=2)/6-31G(d) Test Geom=Check Guess=Read

Singlet n-pi state (should have similar orbitals)

0 1

--Link1--
%Chk=acro_cas
%NoSave
#T CAS(6,5)/6-31G(d) Test Geom=Check Guess=Read

Ground state starting from excited state orbitals

0 1

[ Last edited by snoopyzhao on 2010-5-3 at 20:25 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

ŪÁËÒ»¸ö·Ç³£µÍµÄ°æ±¾µÄ Gaussian£¬¿ÉÒÔÕý³£³ö½á¹û¡£µ«ÔÚ¹¤×÷Õ¾ÉϵÄÒ»¸ö°æ±¾£¬µÚ¶þ¸öÊäÈëÎļþµÄµÚÒ»¸öÈÎÎñ¶¼Åܲ»ÁË¡­¡­

°æ±¾²»Í¬£¬¼´Ê¹ÊÇÏàͬµÄÊäÈëÎļþ³öÀ´µÄ½á¹û¾ÓÈ»ÓкܴóµÄ±ä»¯£¬±ÈÈçÒª½»»»µÄ·Ö×Ó¹ìµÀµÈ¡­¡­

ÎÒÎÞÓïÁË¡­¡­
4Â¥2010-05-03 17:31:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð

yangyan5723

Òø³æ (ÕýʽдÊÖ)

¡ï
snoopyzhao(½ð±Ò+2):лл£¬ÎÒÕâÀïÅܵڶþ¸öÊäÈëÎļþʱ£¬ÔÚµÚ3¸öÈÎÎñ´¦ËÀµôÁË¡­¡­ 2010-05-03 16:29
zhou2009(½ð±Ò+1): 2010-05-03 16:38
ÄãÅܲ»ÏÂÈ¥Âð£¿ÎÒ¿ÉÒÔ°¡
×îÓ¸ҵÄÊÂÇéÊÇÈÏÇåÁËÉú»îµÄÕæÏàÖ®ºóÒÀ¾ÉÈȰ®Éú»î¡£²»Òªº¦ÅÂÆÛÆ­£¬µ«ÒªÖªµÀÊÀ½çÉÏ´æÔÚÆÛÆ­¡£
2Â¥2010-05-03 16:02:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

лл£¬ÎÒÕâÀïÅܵڶþ¸öÊäÈëÎļþʱ£¬ÔÚµÚ3¸öÈÎÎñ´¦ËÀµôÁË¡­¡­

ÏÔʾµÄ´íÎóÐÅÏ¢ÊÇ£º
ÒýÓûØÌû:
Convergence failure -- run terminated.
Error termination via Lnk1e in D:\G03W\l510.exe at Mon May 03 16:27:18 2010.
Job cpu time:  0 days  0 hours  0 minutes 41.0 seconds.
File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      7 Scr=      1

Gaussian µÄ°æ±¾ÊÇ£ºIA32W-G03RevE.01
3Â¥2010-05-03 16:30:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

Õâ¸öÎÊÌâ½â¾öÁË£¬ºÇºÇ¡­¡­

ÔÚ IA32W-G03RevE.01 °æÖУ¬9_05B.GJFÖеÚÒ»¸ö¼ÆËãÈÎÎñµÄ
ÒýÓûØÌû:
! Bring A" into the active space
6 13

Òª¸ÄΪ
ÒýÓûØÌû:
! Bring A" into the active space
3 13

ÔÚ¹¤×÷Õ¾É쵀 EM64T-G03RevD.02 9_05B.GJFÖеÚÒ»¸ö¼ÆËãÈÎÎñµÄ
ÒýÓûØÌû:
! Bring A" into the active space
6 13

Òª¸ÄΪ
ÒýÓûØÌû:
! Bring A" into the active space
5 13

²¢ÇÒÆäºóÓ¦¸ÃÒª±£³ÖÁ½¸ö¿ÕÐÐÒÔÉÏ£¬·ñÔò»á±¨´í¡£
5Â¥2010-05-03 20:24:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯Ñ§308·Öµ÷¼Á +21 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-30 22/1100 2026-04-03 21:32 by °ÙÁéͯ888
[¿¼ÑÐ] 317·Ö Ò»Ö¾Ô¸ÄÏÀí¹¤²ÄÁϹ¤³Ì ±¾¿Æºþ¹¤´ó Çóµ÷¼Á +14 ÓóÄàСÁåîõ 2026-03-28 14/700 2026-04-03 15:36 by Çç¿Õ210210
[»ù½ðÉêÇë] esi¸ß±»ÒýÂÛÎÄÊDz»ÊÇÄܶÔÖбêÓÐËù¼Ó·ÖºÍ°ïÖúÄØ +5 redcom 2026-04-01 6/300 2026-04-03 15:15 by Howard28
[¿¼ÑÐ] 315·Ö 085602 Çóµ÷¼Á +15 26¿¼ÑÐÉϰ¶°æ26 2026-04-02 15/750 2026-04-03 12:45 by xingguangj
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +4 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 4/200 2026-04-03 11:24 by wangjy2002
[¿¼ÑÐ] Çóµ÷¼Á£¡ÉúÎïÓëҽҩר˶ +4 Äæ×ªÂ½ÏÈÉú 2026-04-01 5/250 2026-04-03 08:33 by Jaylen.
[¿¼ÑÐ] 366Çóµ÷¼ÁÒ»Ö¾Ô¸¶«±±´óѧ +8 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 8/400 2026-04-02 21:39 by dongzh2009
[¿¼ÑÐ] 294Çóµ÷¼Á +3 Grey_Ey 2026-04-02 5/250 2026-04-02 21:34 by swb0218
[¿¼ÑÐ] ¡£ +4 ÎíÓ뺣 2026-04-02 5/250 2026-04-02 19:16 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Çóµ÷¼Á 302·Ö³õÊÔ 0854 +5 Áæ¿ÉÀÖ 2026-04-02 5/250 2026-04-02 17:53 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] 264·Ö£¬ÇóÈÎÒ⹤¿Æµ÷¼Á +4 zzlqwq 2026-03-29 5/250 2026-04-02 17:17 by ºÎÔø¼¸ºÎ
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-04-02 3/150 2026-04-02 15:06 by cal0306
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£´ó²ÄÁϹ¤³Ì290Çóµ÷¼Á +20 Youth_ 2026-03-30 20/1000 2026-04-02 14:48 by 5896
[¿¼ÑÐ] 07ÉúÎïѧÇóµ÷¼Á һ־Ըͬ¼Ã´óѧ359·Ö +3 LAMC. 2026-03-30 3/150 2026-04-02 10:26 by 18828373951
[¿¼ÑÐ] 0710ÉúÎïѧÇóµ÷¼Á +9 manman511 2026-04-01 9/450 2026-04-02 10:00 by zxl830724
[¿¼ÑÐ] 0710ÉúÎïѧ£¬325Çóµ÷¼Á +3 mkkkkkl 2026-04-01 3/150 2026-04-02 09:48 by Jaylen.
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿ÐÂÄÜÔ´²ÄÁϱ¾¿Æ£¬Ò»Ö¾Ô¸211£¬³õÊÔ321 +6 Çóµ÷¼ÁѧУ£¬ 2026-04-02 6/300 2026-04-02 09:41 by Çç¿Õ210210
[¿¼ÑÐ] ½­ËÕËÕ±±¸ßУ³ÏÑûµ÷¼Áͬѧ +3 zzll406 2026-03-31 3/150 2026-03-31 16:54 by ¼°Ê±ÐÐÀÖfan
[¿¼ÑÐ] Ò»Ö¾Ô¸Õã½­´óѧ¹¤¿Æ¶¯Á¦¹¤³Ì370,ÊýÒ»121,רҵ¿Î135£¬ÏÖÔÚÄÜÈ¥ÄÄÀï +3 080700µ÷¼Á 2026-03-30 4/200 2026-03-31 12:00 by KLMY666
[¿¼ÑÐ] 105500ҩѧÇóµ÷¼Á£¬Ò»Ö¾Ô¸É½¶«´óѧҩѧ£¬348·Ö +3 gr¹þ¹þ¹þ 2026-03-28 3/150 2026-03-30 18:56 by Ô´_2020
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û