±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 426  |  »Ø¸´: 4

liuwenfang

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] G09ÖÐCu4I4µÄ»ù×éÊäÈëÎÊÌâ

There are 164 occupied orbitals but only 120 basis functions!
Error termination via Lnk1e in /scratch/g09/l301.
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖö¥ ( ¹²ÓÐ1¸ö )

dreamyeye

ľ³æ (ÖøÃûдÊÖ)

liuwenfang: »ØÌûÖö¥ 2012-11-23 15:29:15
ÒýÓûØÌû:
3Â¥: Originally posted by liuwenfang at 2012-11-23 10:08:24
%chk=A34-298.chk
%mem=100MW
# freq td=(nstates=10) b3lyp/genecp

Title Card Required

0 1
I                  0.94326000    2.62161000   -0.10402200
I                  2.18988800   -1.7332 ...

****ºó¿ÕÒ»ÐУ¬ÊäÈë
Cu I 0
LANL2DZ
4Â¥2012-11-23 11:04:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

dreamyeye

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liuwenfang: ½ð±Ò+5, ¡ïÓаïÖú 2012-11-23 10:00:15
ûÊäÈëØÍÊÆ°É¡£Ö»ÊäÈë¼Ûµç×ÓÁË¡£
2Â¥2012-11-23 09:03:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liuwenfang

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by dreamyeye at 2012-11-23 09:03:06
ûÊäÈëØÍÊÆ°É¡£Ö»ÊäÈë¼Ûµç×ÓÁË¡£

%chk=A34-298.chk
%mem=100MW
# freq td=(nstates=10) b3lyp/genecp

Title Card Required

0 1
I                  0.94326000    2.62161000   -0.10402200
I                  2.18988800   -1.73329500   -0.20832700
I                 -1.81763500   -0.44253300   -2.02745500
I                 -1.34811700   -0.42682300    2.34013800
Cu                -1.28137700    1.03340100    0.10282100
Cu                -0.49307700   -1.55621100    0.05926800
Cu                 1.05275700    0.26319900    1.22238100
Cu                 0.78128300    0.22496100   -1.38508100

Cu I 0
LANL2DZ
****
3Â¥2012-11-23 10:08:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liuwenfang

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by dreamyeye at 2012-11-23 11:04:16
****ºó¿ÕÒ»ÐУ¬ÊäÈë
Cu I 0
LANL2DZ...

ллÄãµÄ°ïÖú£¬ÎÒÔÙÊÔÊÔ¡£
5Â¥2012-11-23 15:30:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ liuwenfang µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 083000»·¾³¿ÆÑ§Ó빤³Ìµ÷¼Á£¬×Ü·Ö281 +4 ³È×Ó£¨Ê¤Ò⣩ 2026-03-30 4/200 2026-03-31 00:44 by Linzejun
[¿¼ÑÐ] 08¹¤¿ÆÇóµ÷¼Á286 +4 tgs_001 2026-03-28 4/200 2026-03-30 21:03 by dophin1985
[¿¼ÑÐ] 085600 295·ÖÇóµ÷¼Á +7 W55j 2026-03-30 9/450 2026-03-30 20:36 by dick_runner
[¿¼ÑÐ] 346Çóµ÷¼Á Ò»Ö¾Ô¸070303Óлú»¯Ñ§ +7 Âܲ·ìÀÇà²Ë 2026-03-28 8/400 2026-03-30 19:59 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 328Çóµ÷¼Á +8 àŵεĻù±¾¶¼ 2026-03-27 8/400 2026-03-30 17:20 by Wang200018
[¿¼ÑÐ] 310Çóµ÷¼Á +10 ÕùÈ¡¾Åµã˯ 2026-03-30 10/500 2026-03-30 16:45 by ztnimte
[¿¼ÑÐ] 303Çóµ÷¼Á +7 DLkz1314. 2026-03-30 7/350 2026-03-30 16:05 by shuang5186
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 Sanmu-124 2026-03-26 5/250 2026-03-30 13:36 by chemdavid
[¿¼ÑÐ] 085602 »¯Ñ§¹¤³Ìר˶ 340·ÖÇóµ÷¼Á +4 qianbai11 2026-03-29 4/200 2026-03-30 11:34 by ÌÆãå¶ù
[¿¼ÑÐ] 298Çóµ÷¼Á +3 ÖÖÊ¥´Í 2026-03-29 3/150 2026-03-29 12:06 by longlotian
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +9 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 10/500 2026-03-28 22:17 by chemzp
[¿¼ÑÐ] ѹ¹ú¼ÒÒ»ÇøÏߣ¬Çóµ¼Ê¦ÊÕÁô£¬Óж÷±ØÐ»£¡ +7 ÃÔÈ˵Ĺþ¹þ 2026-03-28 7/350 2026-03-28 16:47 by ´ß»¯´ó°×
[¿¼ÑÐ] 085602 »¯¹¤×¨Ë¶ 338·Ö Çóµ÷¼Á +12 ·³ÕСç÷ 2026-03-27 12/600 2026-03-28 15:41 by L135790
[¿¼ÑÐ] 322Çóµ÷¼Á +5 ¾É… 2026-03-24 5/250 2026-03-28 13:26 by Iveryant
[¿¼ÑÐ] ¿¼Ñе÷¼Á +9 СÀ¯ÐÂ±Ê 2026-03-26 9/450 2026-03-27 11:10 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +7 ¹ûÈ»ÓÐÎÒ 2026-03-26 7/350 2026-03-27 00:26 by wxiongid
[¿¼ÑÐ] 321Çóµ÷¼Á +6 Ymlll 2026-03-24 6/300 2026-03-26 20:50 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ÍøÂç¿Õ¼ä°²È«0839Õе÷¼Á +4 w320357296 2026-03-25 6/300 2026-03-25 17:59 by 255671
[¿¼ÑÐ] 285Çóµ÷¼Á +3 AZMK 2026-03-24 3/150 2026-03-25 12:23 by userper
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí085500»úеרҵ×Ü·Ö300Çóµ÷¼Á +3 an10101 2026-03-24 7/350 2026-03-25 00:00 by ɽ¹í0-
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û