| ²é¿´: 700 | »Ø¸´: 8 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
zhaohuxianľ³æ (ÕýʽдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿¼ÆËã³ö´í
|
||
|
ÎÒÓÃͬÑùµÄÉèÖüÆË㣨ZnO£©n²»Í¬½á¹¹µÄ TDDFT£¬Ð¡ÍÅ´ØÃ»ÓÐʲôÎÊÌ⣬µ«ÊÇÏÖÔÚËãµ½ n>10µÄʱºò³ÌÐò¾Í»á±¨´í£º Insufficient memory for PRISM at phase 15 IEnd= 1464614 LenI= 1328902. Error termination via Lnk1e in C:\G03W\l914.exe at Fri Mar 07 19:59:59 2008. Job cpu time: 0 days 0 hours 44 minutes 48.0 seconds. ÕâÊÇΪʲô£¬Ôõô½â¾ö£¬Ð»Ð» ÊäÈë³ÌÐò¶¼ÊÇ£º £¥chk£½¡£¡£¡£ ££p pbepbe/6-311g(d) td ¡£¡£¡£ 0 1 £¨·Ö×ӽṹʡÂÔ£© лл |
» ²ÂÄãϲ»¶
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
Ͷ¸åÆÚ¿¯ÇóÖú
ÒѾÓÐ1È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ78È˻ظ´
½Î÷ʦ´ó»¯Ñ§¹¤³ÌѧԺµ÷¼Á½ñÍí0µã¿ª·Å£¡ ȱ¶î100¸ö£¬Ëٳ壡
ÒѾÓÐ0È˻ظ´
¹óÖÝ´óѧ2026Äê˶ʿÑо¿ÉúÕÐÉúµ÷¼Áȱ¶îÐÅÏ¢
ÒѾÓÐ3È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯Ñ§»¯¹¤Ñ§ÔºÕÐÊÕ˶ʿµ÷¼ÁÉú2Ãû
ÒѾÓÐ0È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯Ñ§»¯¹¤Ñ§ÔºÕÐÊÕ˶ʿ
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
»´±±Ê¦·¶´óѧ »¯Ñ§Ó뻯¹¤¿ÆÑ§Ñ§Ôº2026Äê˶ʿÑо¿ÉúÕÐÉú µ÷¼ÁÐÅÏ¢¹«¸æ
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
hairan
ľ³æ (ÖøÃûдÊÖ)
î§Ë¯Ä¾³æ
- QCÇ¿Ìû: 3
- Ó¦Öú: 61 (³õÖÐÉú)
- ¹ó±ö: 1.06
- ½ð±Ò: 4974.3
- É¢½ð: 8072
- ºì»¨: 44
- Ìû×Ó: 2901
- ÔÚÏß: 733.4Сʱ
- ³æºÅ: 432069
- ×¢²á: 2007-08-12
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
lei0736(½ð±Ò+1,VIP+0):¶àлÌÖÂÛ
lei0736(½ð±Ò+1,VIP+0):¶àлÌÖÂÛ
|
¾ßÌåÔÀíÎÒ²»Ì«Çå³þ£¬µ«ÎÒ¿ªÊ¼ËµµÄÖ»ÊǾÑ飬¾ÍÊÇÔÚÎÒ¿ªÕ¹µÄºÜ¶à´óÒ»µãµÄ¼ÆËãÖÐ(ÒÔ3.2G¿ÕÓàÄÚ´æºÍLZ¼ÆËãÐèÒªµ÷ÓõÄl914.exeΪÀý)£¬Èç¹ûʹÓà %mem=400mw %nprocs=4 ´óÔ¼ÓÐ80%µÄʱ¼äÖУ¬µçÄÔÒ»Ö±ÔÚ¶ÁÓ²ÅÌ£¬¶øCPUÕ¼ÓÃÂÊÖ»ÓпÉÁ¯µÄ2%×óÓÒ£¬¼ÆËãʱ¼äÑÓ³¤²»ÊÇÒ»°ãµÄ¶à ¶øÊ¹Óà %mem=100mw %nprocs=4 CPUÕ¼ÓÃÂÊÔÚ¾ø´ó²¿·Öʱ¼äÀï¶¼ÄÜά³ÖÔÚ400%¡£ [ Last edited by hairan on 2008-3-9 at 09:51 ] |

8Â¥2008-03-09 09:45:38
zjy1818
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 226.8
- ºì»¨: 1
- Ìû×Ó: 127
- ÔÚÏß: 23.6Сʱ
- ³æºÅ: 286459
- ×¢²á: 2006-10-15
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï
lei0736(½ð±Ò+1,VIP+0):¶àл
lei0736(½ð±Ò+1,VIP+0):¶àл
| ºÜÃ÷ÏÔ£¬ÄÚ´æ²»¹»£¬²»ÖªÄãµÄ½á¹¹ÊÇʲĪ£¬ÓжàÉÙÔ×Ó£¬ÊÇ·ñ´øÖÜÆÚ£¿ |
2Â¥2008-03-08 14:01:04
zhaohuxian
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3090.5
- É¢½ð: 2
- Ìû×Ó: 314
- ÔÚÏß: 94.6Сʱ
- ³æºÅ: 474887
- ×¢²á: 2007-12-06
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
3Â¥2008-03-08 14:33:06
greatqi
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3009.3
- Ìû×Ó: 629
- ÔÚÏß: 346.1Сʱ
- ³æºÅ: 137708
- ×¢²á: 2005-12-17
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
lei0736(½ð±Ò+1,VIP+0):¶àл
lei0736(½ð±Ò+1,VIP+0):¶àл
| ºÇºÇ£¬¿ÉÒÔ¼õÉÙ»ù×飬±ä³É6-31G(d), »òÕß6-31+G,»òÕßÊǵ½±È½Ï´óµÄÄÚ´æµÄ»ú×ÓÉÏÈ¥¼ÆËã¡£ |
4Â¥2008-03-08 15:49:47













»Ø¸´´ËÂ¥