Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2380  |  »Ø¸´: 11
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

suosuosky

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ¹ØÓÚÔ­×ÓµÄÔÓ»¯ÀàÐÍ

ÎÒÏëµÃµ½Ò»¸ö·Ö×ÓÖÐCµÄÔÓ»¯ÀàÐÍ£¬ÔõÑùµÃµ½ÄØ£¿

ÈôgaussianÖÐʹÓÃpop=full£¬µÃµ½Molecular Orbital Coefficients¿ÉÒÔÍÆ³öÆäÔÓ»¯ÀàÐÍÂð£¿ÕâÑù×¼²»×¼£¿

лл´ó¼Ò^_^
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

suosuosky

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by zmcommon at 2011-05-31 14:14:52:
×ö¸öNBO°É£¬¿ÉÒÔ¿´³öÀ´

ÎÒÒ²Óùý£¬µ«ÊÇÓÐʱºò»á³öÏÖÕâ¸ö´íÎó£º

Failed in SchOr1 in NBStor

ÄܽâÊÍÒ»ÏÂÊÇʲôԭÒòÂð£¿

лл
follow_my_dream
3Â¥2011-05-31 15:13:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

zmcommon

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

suosuosky(½ð±Ò+2): 2011-05-31 14:19:45
×ö¸öNBO°É£¬¿ÉÒÔ¿´³öÀ´
2Â¥2011-05-31 14:14:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

suosuosky

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by zmcommon at 2011-05-31 14:14:52:
×ö¸öNBO°É£¬¿ÉÒÔ¿´³öÀ´

×ÜÊdzöÏÖÕâÖÖ´íÎó£¬ÊÇʲôԭÒòÄØ£¿

Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  LP  BD  BD  BD  BD  BD  BD  BD  BD  
Labels of output orbitals:  BD  BD  BD  LP  LP  BD  BD  BD  BD  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD*
Labels of output orbitals:  BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY*
Failed in SchOr1 in NBStor.
Error termination via Lnk1e in /usr/local/g09/l607.exe at Mon Jun  1 14:58:36 2009.
Job cpu time:  0 days  0 hours  7 minutes 15.7 seconds.
File lengths (MBytes):  RWF=     26 Int=      0 D2E=      0 Chk=      1 Scr=      1




ÊäÈëÎļþÈçÏ£º

%nprocshared=1
%mem=1GB
%chk=no3-S0-mp2-nbo.chk
#p mp2/6-311++g(d,p) nosymm pop=(nbo,savenbo)

Title Card Required

0 1
C                 -0.03142500    0.06122800    0.04826600
H                 -0.26631400    1.02434900    0.49924800
C                  1.04311600   -0.02693800   -0.77506400
H                  1.24441600   -0.96582900   -1.28945600
C                 -0.91852400   -1.06888100    0.33930900
H                 -1.97374700   -0.84044300    0.48363500
C                 -0.50277400   -2.34479100    0.46616400
H                 -1.20792600   -3.14683400    0.65832700
H                  0.55028900   -2.60356300    0.39755900
C                  1.92592300    1.05847500   -1.03081400
C                  2.76166400    1.93717200   -1.19873100
Cl                 3.76712400    3.18926500   -1.54210700
follow_my_dream
4Â¥2011-05-31 15:24:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zmcommon

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

suosuosky(½ð±Ò+2): лл 2011-06-01 07:52:02
ÎÒÓõÄÊÇNBOµÄ³ÌÐò°ü£¬ÄãÓõÄÊǸß˹ËãµÄ°É£¿ÎÒûÓöµ½¹ýÄãÉÏÊöµÄÎÊÌ⣬²»ºÃÒâ˼Ŷ
5Â¥2011-05-31 19:59:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µ÷¼ÁÇóÖú£¨ÉúÎïÓëÒ½Ò©£© +5 @6952 2026-04-06 5/250 2026-04-07 20:31 by syh9288
[¿¼ÑÐ] 304Çóµ÷¼Á +8 ËØÄê¼ÀÓï 2026-04-06 11/550 2026-04-07 17:54 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÉúÎïѧ363µ÷¼ÁÇóÖú +7 fanzhang6666 2026-04-06 9/450 2026-04-07 17:37 by lijunpoly
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©273Çóµ÷¼Á +14 ÀóÌâÄÏǽ 2026-04-05 15/750 2026-04-07 16:29 by ¿É¿Ú¿ÉÀÖ²»¼Ó±ùØ
[¿¼ÑÐ] 325 µ÷¼Á +6 QQСϺ 2026-04-07 6/300 2026-04-07 15:17 by Ccclqqq
[¿¼ÑÐ] £¨µ÷¼Á£©Ò»Ö¾Ô¸±¨¿¼¹þ¶û±õ¹¤Òµ´óѧ0857×ÊÔ´Óë»·¾³×¨Òµ378·Ö¿¼Éú +7 ºÝºÝ¼ÓÓÍ 2026-04-05 8/400 2026-04-06 16:52 by momoð©
[¿¼ÑÐ] Çóµ÷¼Á£¡ÉúÎïÓëҽҩר˶ +5 Äæ×ªÂ½ÏÈÉú 2026-04-01 6/300 2026-04-06 12:49 by lys0704
[¿¼ÑÐ] Ò»Ö¾Ô¸C9µÄ»¯Ñ§¹¤³Ì£¨085602£© 340·Ö£¬¸Ð¾õУÄÚµ÷¼ÁÎÞÍû£¬Çóµ÷¼Á +12 ÍòÊÂÒËÕé 2026-04-04 12/600 2026-04-06 07:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ¹¤¿Æ08-»úеר˶-Çóµ÷¼Á +3 À×Å··ÉÌß 2026-04-02 3/150 2026-04-05 18:49 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á +11 ÍÛºôºßºôºß 2026-04-01 12/600 2026-04-04 23:17 by ÓÀ×ÖºÅ
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +15 Ò»ÑùYWY 2026-04-01 15/750 2026-04-04 22:23 by hemengdong
[¿¼ÑÐ] ±¾9Ò»Ö¾Ô¸2 0854µÍ·Öר˶286Çóµ÷¼Á +9 âÖÖ111 2026-04-04 9/450 2026-04-04 11:01 by tangruihua
[¿¼ÑÐ] 265Çóµ÷¼Á +20 ÁºÁºÐ£Ð£ 2026-04-01 21/1050 2026-04-04 00:38 by userper
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +4 Ò»ÑùYWY 2026-04-03 4/200 2026-04-03 09:48 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-04-02 3/150 2026-04-03 08:44 by yulian1987
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ£¬085600£¬344 +7 κ×Óper 2026-04-02 8/400 2026-04-02 21:12 by °ÙÁéͯ888
[¿¼ÑÐ] Ò»Ö¾Ô¸346ÉϺ£´óѧÉúÎïѧ +3 ÉϺ£´óѧ346µ÷¼Á 2026-04-01 3/150 2026-04-02 08:36 by w³æ³æ123
[¿¼ÑÐ] 302Çóµ÷¼ÁÒ»Ö¾Ô¸±±º½070300£¬±¾¿ÆÖ£´ó»¯Ñ§ +8 Ê¥ÈÕ¶úÂüÌõ 2026-04-01 11/550 2026-04-02 07:40 by chemdavid
[¿¼ÑÐ] ʳƷѧ˶362Çóµ÷¼Á +3 xuanxianxian 2026-04-01 3/150 2026-04-01 21:05 by °¡Àî999
[¿¼ÑÐ] 301Çóµ÷¼Á +8 axibli 2026-04-01 8/400 2026-04-01 09:51 by ÎҵĴ¬Îҵĺ£
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û