²é¿´: 1949  |  »Ø¸´: 11

xiaofen

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿¸ß˹ CCSD l801 ´íÎó ÒÑÓÐ2È˲ÎÓë

ÇóÖú£ºÓøß˹½øÐÐCCSD¼ÆËãʱ³öÏÖÁËÒÔÏ´íÎó
Spurious integrated density or basis function:
NE=  270 NElCor=    0 El error=2.40D+01 rel=8.89D-02 Tolerance=1.00D-03
Shell     1     absolute error=1.51D-09              Tolerance=1.20D-02
Shell    32       signed error=4.15D-12              Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /opt/g03b04/g03/Spurious integrated density or basis function:
NE=  270 NElCor=    0 El error=2.40D+01 rel=8.89D-02 Tolerance=1.00D-03
Shell     1     absolute error=1.51D-09              Tolerance=1.20D-02
Shell    32       signed error=4.15D-12              Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /opt/g03b04/g03/l801.exe at Thu Jan  7 09:48:41 2010.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=     61 Int=      0 D2E=      0 Chk=      3 Scr=      1l801.exe at Thu Jan  7 09:48:41 2010.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=     61 Int=      0 D2E=      0 Chk=      3 Scr=      1
ÎÒÓõĻìºÏ»ù×é¡£MgÔ­×ÓÒ²ÓÃÁËØÍÊÆ»ù×é¡£ÊDz»ÊÇ»ù×éµÄÔ­ÒòÄØ£¿
Çë´ó¼Ò°ï濴ϰɡ£Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

¶¬ÌìÀïµÄ½¾Ñô

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
integral(grad=ultrafine)
ÊÔÊÔ¿´
2Â¥2010-01-07 14:54:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¶¬ÌìÀïµÄ½¾Ñô

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

»ù×éûÎÊÌâ¡£»ù×éÓÐÎÊÌâµÄ»°¾Í²»ÊÇÕâ¸ö´íÎóÁË¡£

[ Last edited by ¶¬ÌìÀïµÄ½¾Ñô on 2010-1-7 at 14:56 ]
3Â¥2010-01-07 14:54:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaofen

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by ¶¬ÌìÀïµÄ½¾Ñô at 2010-1-7 14:54:
integral(grad=ultrafine)
ÊÔÊÔ¿´

ÎÒÊÔÁËÊÔ£¬¼ÓÉÏÕâ¸ö¹Ø¼ü´Êºó³öÏÖÁË
Last state="Int2"
TCursr=33311 LCursr=   40
Error termination via Lnk1e in /opt/g03b04/g03/l1.exe at Thu Jan  7 14:26:08 2010.
´íÎó¡£
4Â¥2010-01-07 15:19:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¶¬ÌìÀïµÄ½¾Ñô

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
yjcmwgk(½ð±Ò+2,VIP+0): 1-8 13:31
²»ºÃÒâ˼£¬±¾ÈË´ò×ÖʧÎó£¬Ó¦¸ÃÊÇintegral(grid=ultrafine)
5Â¥2010-01-07 16:13:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaofen

Í­³æ (СÓÐÃûÆø)

[quote]Originally posted by ¶¬ÌìÀïµÄ½¾Ñô at 2010-1-7 16:13:
²»ºÃÒâ˼£¬±¾ÈË´ò×ÖʧÎó£¬Ó¦¸ÃÊÇintegral(grid=ultrafine) [/quote
¼ÓÉÏintegral(grid=ultrafine)¹Ø¼ü´Êºó£¬»¹ÊdzöÏÖ
Shell    18     absolute error=1.51D-09              Tolerance=1.20D-02
Shell    32       signed error=4.15D-12              Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /opt/g03b04/g03/l801.exe at Thu Jan  7 18:10:56 2010.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=     64 Int=      0 D2E=      0 Chk=      3 Scr=      1
´íÎó¡£
ллÀ²£¡
6Â¥2010-01-07 17:47:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¶¬ÌìÀïµÄ½¾Ñô

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
yjcmwgk(½ð±Ò+2,VIP+0): 1-8 13:32
¿´À´Ôö¼Ó»ý·ÖÍø¸ñ²»ÐУ¬ÄÇÄã¼õÉÙÊÔÊÔcoarsegrid
7Â¥2010-01-07 20:16:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaofen

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by ¶¬ÌìÀïµÄ½¾Ñô at 2010-1-7 20:16:
¿´À´Ôö¼Ó»ý·ÖÍø¸ñ²»ÐУ¬ÄÇÄã¼õÉÙÊÔÊÔcoarsegrid

ÎÒÊÔÁËÊÔ£¬coarsegrid£¬³öÏֵĴíÎóÊÇ
Last state="GCL"
TCursr=  909 LCursr=   36
Error termination via Lnk1e in /opt/g03b04/g03/l1.exe at Thu Jan  7 21:22:01 2010.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=      8 Int=      0 D2E=      0 Chk=      1 Scr=      1
²»ÖªµÀΪʲô¡£
8Â¥2010-01-07 20:57:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaofen

Í­³æ (СÓÐÃûÆø)

Îҵķ¾¶²¿·ÖµÄ¹Ø¼ü´ÊÊÇ
#p  CCSD(conver=5,maxcycle=1000)/Gen   MaxDisk=450GB
     scf(conver=5,maxcycle=1000)  Nosymm   Pseudo=Cards
9Â¥2010-01-07 21:02:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¶¬ÌìÀïµÄ½¾Ñô

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
L1³ö´í¾ÍÊÇÄãÊäÈë²»¶Ô£¬×ÐϸÔĶÁgaussian˵Ã÷Ê飬¹ØÓÚ»ý·ÖÍø¸ñµÄ²¿·Ö£¬ÄãÒ²¿ÉÒÔʹÓÃINT(GRID=*****)£¬Îñ±ØÐ¡ÐÄʹÓá£
10Â¥2010-01-07 23:17:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xiaofen µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 329Çóµ÷¼Á +5 ÏëÉÏѧ߹߹ 2026-03-19 5/250 2026-03-19 23:56 by 23Postgrad
[¿¼ÑÐ] 296Çóµ÷¼Á +3 www_q 2026-03-18 6/300 2026-03-19 22:28 by zhq0425
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤²ÄÁϹ¤³Ìר˶µ÷¼Á +5 Doleres 2026-03-19 5/250 2026-03-19 20:14 by ÖÆ¶ÈµÄ
[¿¼²©] É격26Äê +3 °Ë6°Ë68 2026-03-19 3/150 2026-03-19 19:43 by nxgogo
[¿¼²©] ¶«»ªÀí¹¤´óѧ»¯²Äרҵ26½ì˶ʿ²©Ê¿ÉêÇë +8 zlingli 2026-03-13 8/400 2026-03-19 16:32 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] 346Çóµ÷¼Á[0856] +3 WayneLim327 2026-03-16 6/300 2026-03-19 11:21 by WayneLim327
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +10 Liwangman 2026-03-15 10/500 2026-03-19 10:25 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶µ÷¼Á +5 204818@lcx 2026-03-17 6/300 2026-03-18 22:55 by 204818@lcx
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +15 ´óÃ×·¹£¡ 2026-03-15 18/900 2026-03-18 14:52 by haxia
[¿¼ÑÐ] 070300»¯Ñ§319Çóµ÷¼Á +6 ½õÀð0909 2026-03-17 6/300 2026-03-18 13:22 by Iveryant
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[¿¼ÑÐ] 308Çóµ÷¼Á +4 ÊÇLupa°¡ 2026-03-16 4/200 2026-03-17 17:12 by ruiyingmiao
[¿¼ÑÐ] ҩѧ383 Çóµ÷¼Á +3 ҩѧchy 2026-03-15 4/200 2026-03-16 20:51 by Ôª×Ó^0^
[¿¼ÑÐ] 0854¿ØÖƹ¤³Ì 359Çóµ÷¼Á ¿É¿çרҵ +3 626776879 2026-03-14 9/450 2026-03-16 17:42 by 626776879
[¿¼ÑÐ] 304Çóµ÷¼Á +5 ËØÄê¼ÀÓï 2026-03-15 5/250 2026-03-16 17:00 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703·½Ïò310·ÖÇóµ÷¼Á +3 ŬÁ¦·Ü¶·112 2026-03-15 3/150 2026-03-16 16:44 by houyaoxu
[¿¼ÑÐ] 318Çóµ÷¼Á +3 Yanyali 2026-03-15 3/150 2026-03-16 16:41 by houyaoxu
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 290·ÖÓпÆÑо­Àú£¬ÂÛÎÄÔÚͶ +7 ÄåÄågk 2026-03-14 7/350 2026-03-16 10:12 by houyaoxu
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤ 323 Ó¢Ò»+Êý¶þ+Îﻯ£¬Ò»Ö¾Ô¸£º¹þ¹¤´ó ±¾È˱¾¿ÆË«Ò»Á÷ +4 ×ÔÓɵÄ_·ÉÏè 2026-03-13 5/250 2026-03-14 19:39 by hmn_wj
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û