Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1028  |  »Ø¸´: 6

xiaowu787

ľ³æ (ÕýʽдÊÖ)


[½»Á÷] GAMESS ÊÕÁ²Ê§°Ü

GAMESS ÊÕÁ²Ê§°Ü
ÊÕÁ²µÄ±ê×¼²»ËãºÜÑϸñ°É£¬Ôõô¾ÍÊÕÁ²Ê§°ÜÄØ£¿
CODE:
$contrl scftyp=uhf runtyp=optimize mult=2
         icharg=0 coord=zmt mplevl=2 nzvar=0 $end
$system timlim=2 memory=2000000 $end
$statpt opttol=1.0e-5 $end
$basis  gbasis=n21 ngauss=3 $end
$guess  guess=huckel $end
$data
Cu-O
C1
O
Cu 1 r

r=1.73
$end

CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=        0.2 (    0.0 MIN)
TOTAL WALL CLOCK TIME=        1.6 SECONDS, CPU UTILIZATION IS  11.18%

SCF DID NOT CONVERGE...NO MPLEVL=2 CALCULATION
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Nov 29 20:11:28 2011
                580000  WORDS OF DYNAMIC MEMORY USED
CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.2 (    0.0 MIN)
TOTAL WALL CLOCK TIME=        1.7 SECONDS, CPU UTILIZATION IS  10.53%
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
----- accounting info -----

[ Last edited by xiaowu787 on 2011-11-30 at 14:18 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
xiaowu787(½ð±Ò+1):лл²ÎÓë
Èç¹û×ÜÄÜÁ¿Ã»ÓÐÈκÎÊÕÁ²Ç÷ÊÆ£¬ËµÃ÷³ÌÐò²»ÖªµÀ¸ÃËãÄÄÒ»ÖÖ¹ìµÀÕ¼¾ÝºÍµç×Ó̬¡£¶à²Î¿¼ÌåϵºÍ½ü¼ò²¢Ìåϵ¾­³£»áÓöµ½ÕâÖÖÇé¿ö£¬Ò»°ãÐèÒªÖ¸¶¨µç×ÓÕ¼¾Ý£¬»òÕß×ö¶à²Î¿¼¼ÆËã¡£

Èç¹ûÇ÷ÏòÊÕÁ²£¬¼Ó´óµü´ú´ÎÊý£¬»òÕ߸ÄÓÃQCÊÕÁ²·½°¸¡£
2Â¥2011-11-29 23:19:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abdoman

ľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï ¡ï
xiaowu787(½ð±Ò+1):лл²ÎÓë
Сºì¶¹(½ð±Ò+3): лл»ØÌû 2011-11-30 13:40:28
ÊÕÁ²±ê×¼opttol=1.0e-5  Õâ¸öÉèÖÃÓеãµãÑϸñÁ˰ɡ£Ä¬ÈϵÄÊÇ1.0e-04
ÄãµÄ»ù×éÓÖÌ«´Ö²Ú£¬½¨Òé½µµÍÊÕÁ²±ê×¼ÊÔÊÔ¡£±ÈÈçÓÃĬÈϱê×¼
3Â¥2011-11-30 11:02:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
2Â¥: Originally posted by beefly at 2011-11-29 23:19:03:
Èç¹û×ÜÄÜÁ¿Ã»ÓÐÈκÎÊÕÁ²Ç÷ÊÆ£¬ËµÃ÷³ÌÐò²»ÖªµÀ¸ÃËãÄÄÒ»ÖÖ¹ìµÀÕ¼¾ÝºÍµç×Ó̬¡£¶à²Î¿¼ÌåϵºÍ½ü¼ò²¢Ìåϵ¾­³£»áÓöµ½ÕâÖÖÇé¿ö£¬Ò»°ãÐèÒªÖ¸¶¨µç×ÓÕ¼¾Ý£¬»òÕß×ö¶à²Î¿¼¼ÆËã¡£

Èç¹ûÇ÷ÏòÊÕÁ²£¬¼Ó´óµü´ú´ÎÊý£¬»òÕ߸ÄÓÃQCÊÕÁ² ...

ȷʵÊÇûÓÐÊÕÁ²Ç÷ÊÆ£¬ÄÜÁ¿Ò»Ö±²¨¶¯¡£¶à²Î¿¼ÌåϵµÄ¼ÆË㻹û×ö¹ý£¬ÄÜ·ñÖ¸µãһϣ¿ÎÒÔÙ²é²éÏà¹ØÎÄÏ×
4Â¥2011-11-30 17:46:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
xiaowu787(½ð±Ò+2): ллָµã 2011-12-03 14:34:44
ÒýÓûØÌû:
4Â¥: Originally posted by xiaowu787 at 2011-11-30 17:46:28:
ȷʵÊÇûÓÐÊÕÁ²Ç÷ÊÆ£¬ÄÜÁ¿Ò»Ö±²¨¶¯¡£¶à²Î¿¼ÌåϵµÄ¼ÆË㻹û×ö¹ý£¬ÄÜ·ñÖ¸µãһϣ¿ÎÒÔÙ²é²éÏà¹ØÎÄÏ×

¿ÉÒÔÏÈÓÃgaussian³ÌÐò£¬ÓÃͬÑùµÄ¼ÆËã·½·¨Ëãһϡ£Èç¹ûÄÜÊÕÁ²£¬¿ÉÒÔ¶ÔÕÕgaussianµÄ¹ìµÀÕ¼¾Ý£¬ÔÚgamess¼ÆËãÖн»»»¹ìµÀ£¬µ÷ÕûΪͬÑùµÄÕ¼¾Ý¡£ÐèҪעÒâ×ø±ê·½Î»±ØÐëÒ»Ö£¬²»¹ý˫ԭ×Ó·Ö×Ó×ø±ê·½Î»¶¼ÊÇÔ¼¶¨Ë׳ɵ쬲»»áÓöµ½ÕâÖÖÎÊÌâ¡£

»¹Óиö°ì·¨£¬ÏÈÓü¸¸öÔÓ»¯·ºº¯ÊÔÊÔ£¬»òÕß×ö±Õ¿Ç²ãÀë×ӵļÆËã¡£Èç¹ûÄÜÊÕÁ²£¬´Ó²úÉúµÄpunchÎļþÕÒµ½²¨º¯£¬¸´ÖƵ½ÊäÈëÎļþ£¬¸Ä±ä³õʼ²Â²âÉèÖã¬×öÕý³£µÄ¼ÆËãÒ²Ðí¾ÍÄÜÊÕÁ²¡£
5Â¥2011-12-01 00:55:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)


ÓÃGaussianµÄmp2ÊÇ¿ÉÒÔÊÕÁ²µÄ£¬¶ÔÓÚÐÂÊÖ£¬ÉÏÃæµÄ²Ù×÷¸Ð¾õ±È½Ï¸´ÔÓѽ£¬Ð»Ð»Ö¸µã£¡

[ Last edited by xiaowu787 on 2011-12-3 at 14:43 ]
6Â¥2011-12-03 14:41:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Nibelungen

гæ (³õÈëÎÄ̳)


¡ï
xiaowu787(½ð±Ò+1): лл²ÎÓë
statpt group ÀïµÄopttol²»ÊÇSCFµÄÊÕÁ²±ê×¼£¬Ó¦¸ÃÊǼ¸ºÎÓÅ»¯µÄÊÕÁ²±ê×¼°É£¿
Â¥Ö÷¿ÉÒÔÊÔÊÔ·Å¿íscf groupÀïµÄconvÊÔÊÔ£¬Ä¬ÈÏÊÇ1.0d-5¡£²»¹ý²»ÖªµÀ½µµÍscfµÄÊÕÁ²±ê×¼»á²»»áÈýá¹ûÆ«²îºÜ´ó
7Â¥2012-06-09 20:23:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xiaowu787 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] һ־Ը³¶«´óѧ071000ÉúÎïѧѧ˶³õÊÔ·ÖÊý276Çóµ÷¼Á +25 Ľ¾øcc 2026-04-09 29/1450 2026-04-14 16:45 by zhouxiaoyu
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +25 ioodiiij 2026-04-08 25/1250 2026-04-14 15:59 by zs92450
[¿¼ÑÐ] 279ѧ˶ʳƷרҵÇóµ÷¼ÁԺУ 20+6 ¹Â¶ÀµÄÀǰ®³ÔÑò 2026-04-12 28/1400 2026-04-14 15:44 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +12 ºÎÆøÕý 2026-04-13 13/650 2026-04-14 14:47 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[»ù½ðÉêÇë] 2026 WRÇà°Î +3 ¶¬ÈÕÑô¹âCAS 2026-04-09 6/300 2026-04-13 18:40 by liuchb715
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷½»»úеר˶Çóµ÷¼Á +9 ÇóÉϰ¶µÄСÍõ 2026-04-10 9/450 2026-04-13 16:08 by jiangguiquan11
[¿¼ÑÐ] 0831ÉúÒ½¹¤µÚÒ»ÂÖµ÷¼Áʧ°ÜÇóÖú +12 СÐÜî£î£_s 2026-04-11 16/800 2026-04-12 16:28 by îÚè±
[¿¼ÑÐ] 277 ÊýÒ»104£¬Ñ§Ë¶£¬Çóµ÷¼Á +21 Æ¿×ÓPZ 2026-04-09 23/1150 2026-04-11 23:12 by labixiaoqiao
[¿¼ÑÐ] 283Çóµ÷¼Á 086004¿¼Ó¢¶þÊý¶þ +17 ÄǸöàà×Ó 2026-04-10 18/900 2026-04-11 16:27 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] µ÷¼ÁÇóÖú +6 ¹ûÈ»ÓÐÎÒ 2026-04-11 7/350 2026-04-11 16:22 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸´óÁ¬Àí¹¤´óѧ354·Ö +5 ÓêÉùÓàÉú 2026-04-11 6/300 2026-04-11 16:12 by ÓêÉùÓàÉú
[¿¼ÑÐ] Ò»Ö¾Ô¸985»úеѧ˶380Çóµ÷¼Á +5 ¹Ø¹ØöÂð¯10 2026-04-11 5/250 2026-04-11 10:10 by ÖªÄî¡£A
[¿¼ÑÐ] ÉúÎïѧ308Çóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +6 ÏàÐűػá¹ââÍòÕ 2026-04-10 6/300 2026-04-11 05:23 by zhuwenxu
[¿¼ÑÐ] 083200 305·Ö Çó¶þÂÖµ÷¼Á ²»½ÓÊÜ¿çרҵ +9 Claireyyyy 2026-04-09 10/500 2026-04-10 21:21 by Claireyyyy
[¿¼ÑÐ] 287Çóµ÷¼Á +15 Fnhc 2026-04-07 21/1050 2026-04-10 19:09 by chemisry
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ·ç˵ËýÔçÍüÁË 2026-04-10 13/650 2026-04-10 18:56 by chemisry
[¿¼ÑÐ] »¯Ñ§¹¤³ÌÓë¼¼Êõרҵһ־Ը¹þ¹¤³Ì 291·ÖBÇø ¹ú¼Ò¼¶´ó´´¸ºÔðÈË ÓÐÒ»×÷ÂÛÎÄ +13 Emmy~ 2026-04-09 13/650 2026-04-09 14:47 by onlyÖÜ
[¿¼ÑÐ] 0860004 Çóµ÷¼Á 309·Ö +6 Yin DY 2026-04-09 6/300 2026-04-09 10:19 by °¡Àî999
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û