±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2304  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

782582076

гæ (СÓÐÃûÆø)

[ÇóÖú] ¸ß˹¼ÆËã¹âÆ×ʱ³ö´í

¸ß˹¼ÆËãµç×Ó¹âÆ×Îļþʱ³ö´í

ÊäÈëÎļþÈçÏÂ
%chk=e:\td\td12.chk
%mem=120MW
%nprocshared=1
#p b3lyp/6-311g** td=(direct,singlet,nstates=20) test
Êä³ö´íÎóÈçÏÂ
Convergence on wavefunction:    0.001000000000000
Davidson Disk Diagonalization:  ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space:  320 roots to seek:  80 dimension of matrix: 419520
Write error in NtrEx1
Çë¸ßÊִͽÌÕâÊÇʲôԭÒò£¬Ó¦ÈçºÎ½â¾ö£¿

[ Last edited by 782582076 on 2013-10-9 at 19:45 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¸ß˹32»¹ÊÇ64?Ó²Å̿ռäÓжà´ó£¿ÊÔÊÔ¿´¼Ómaxdisk¹Ø¼ü´Ê
4Â¥2013-10-11 10:50:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

782582076

гæ (СÓÐÃûÆø)

ÔõôûÓÐÈ˰ïæ°¡£¬½ð±Ò²»¹»¿É×·¼Ó°¡£¡
2Â¥2013-10-11 09:22:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

virtualzx

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
782582076: ½ð±Ò+5, ¡ïÓаïÖú 2013-11-04 08:46:33
ÒýÓûØÌû:
2Â¥: Originally posted by 782582076 at 2013-10-10 20:22:10
ÔõôûÓÐÈ˰ïæ°¡£¬½ð±Ò²»¹»¿É×·¼Ó°¡£¡

¿ÉÄÜÊÇÄãÓ²ÅÌÂúÁ˰ɡ­¡­¼ì²éÒ»ÏÂ
3Â¥2013-10-11 10:16:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

782582076

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by ǹÏÂÓλê at 2013-10-11 10:50:59
¸ß˹32»¹ÊÇ64?Ó²Å̿ռäÓжà´ó£¿ÊÔÊÔ¿´¼Ómaxdisk¹Ø¼ü´Ê

¸ß˹64°¡£¬Ó²ÅÌ´óÔ¼ÓÐÊ®¶à¸öG£¬¼ÓmaxdiskÊÔ¹ýÁË£¬»¹ÊÇ»á³öÏÖÕâÖÖ´íÎó
5Â¥2013-10-11 21:30:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 348Çóµ÷¼Á +4 СÀÁ³æ²»ÀÁÁË 2026-03-28 4/200 2026-03-29 08:23 by fmesaito
[¿¼ÑÐ] ±¾¿ÆË«·Ç²ÄÁÏ£¬¿ç¿¼Ò»Ö¾Ô¸»ªµç085801µçÆø£¬283Çóµ÷¼Á£¬ÈκÎרҵ¶¼¿ÉÒÔ +6 ֥ʿѩbaoo 2026-03-28 8/400 2026-03-29 08:16 by ËÉ»¨¸×1201
[˶²©¼ÒÔ°] ÕÐÊÕÉúÎïѧ/ϸ°ûÉúÎïѧµ÷¼Á +4 IceGuo 2026-03-26 5/250 2026-03-29 01:25 by griffith2014
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +9 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 10/500 2026-03-28 22:17 by chemzp
[¿¼ÑÐ] ±¾¿ÆÐÂÄÜÔ´¿ÆÑ§Ó빤³Ì£¬Ò»Ö¾Ô¸»ªÀíÄܶ¯285Çóµ÷¼Á +3 AZMK 2026-03-27 5/250 2026-03-28 16:19 by xxxsssccc
[¿¼ÑÐ] 304Çóµ÷¼Á +6 ÂüÊâ2266 2026-03-27 6/300 2026-03-28 14:10 by ÌÆãå¶ù
[¿¼ÑÐ] 283Çóµ÷¼Á +7 A child 2026-03-28 7/350 2026-03-28 12:05 by zllcz
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +7 min3 2026-03-24 7/350 2026-03-28 11:39 by xuxiang
[¿¼ÑÐ] 286Çóµ÷¼Á +4 ¶ªµôÀÁ¶è 2026-03-27 7/350 2026-03-28 08:07 by baoball
[¿¼ÑÐ] 08¿ªÍ·275Çóµ÷¼Á +4 À­Ë­²»ÖØÒª 2026-03-26 4/200 2026-03-27 14:12 by Delta2012
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +8 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 9/450 2026-03-27 14:01 by Ñî¹âÓÚÇàÔÆ
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤´óѧ081700£¬³õÊÔ·ÖÊý271 +6 kotoko_ik 2026-03-23 7/350 2026-03-27 12:29 by »ÝÖÝÅíÓÚêÌ
[¿¼ÑÐ] 314Çóµ÷¼Á +3 ÏªÔÆçæ 2026-03-26 3/150 2026-03-27 11:20 by sanrepian
[¿¼ÑÐ] 0703»¯Ñ§338Çóµ÷¼Á£¡ +6 Zuhui0306 2026-03-26 7/350 2026-03-27 10:35 by shangxh
[˶²©¼ÒÔ°] ±±¾©ÁÖÒµ´óѧ˶µ¼ÕÐÉú¹ã¸æ +6 kongweilin 2026-03-26 8/400 2026-03-27 10:18 by FF_16
[¿¼ÑÐ] 341Çóµ÷¼Á +7 ÇàÄûÃÊ1 2026-03-26 7/350 2026-03-27 00:19 by wxiongid
[¿¼ÑÐ] 085601Çóµ÷¼Á×Ü·Ö293Ó¢Ò»Êý¶þ +4 ¸ÖÌú´óÅÚ 2026-03-24 4/200 2026-03-26 16:28 by dick_runner
[¿¼ÑÐ] ¡¾2026¿¼Ñе÷¼Á¡¿ÖÆÒ©¹¤³Ì 284·Ö ÇóÏà¹Ø×¨Òµµ÷¼ÁÃû¶î +4 Ô¬Û¼Û¼ 2026-03-25 8/400 2026-03-25 14:32 by lbsjt
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ALULU4408 2026-03-23 3/150 2026-03-23 19:04 by macy2011
[¿¼ÑÐ] ÇóÀÏʦÊÕÎÒ +3 zzh16938784 2026-03-23 3/150 2026-03-23 12:56 by ztnimte
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û