| ²é¿´: 2011 | »Ø¸´: 6 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
gujing136½û³æ (ÎÄ̳¾«Ó¢)
|
[ÇóÖú]
¸ß˹¼ÆË㼤·¢Ì¬²¢ÐÐÎÊÌâ
|
||
|
ÇëÎÊÖîλ´óÏÀ£º ÔÚlinuxµÄϵͳÖУ¬¸ß˹¼ÆË㼤·¢Ì¬Äܲ»ÄÜÓò¢ÐС£ ÓÃ4̨»úÆ÷£¬Ã¿Ì¨»úÆ÷Ë«ºË¡£ ¼ÆËãµÄʱºò³ö´í£¬ ÇëÎÊÖîλ´óÏÀ£¬ÊDz»ÊǸß˹¼ÆË㼤·¢Ì¬µÄʱºò²»ÄÜʹÓò¢ÐмÆË㣿 ллÖîλ´óÏÀÓпտ´ÎÒµÄÌû×Ó¡¡ |
» ²ÂÄãϲ»¶
[µç×ӽ̲Ä]Ìì½ò´óѧÎïÀí»¯Ñ§£¨µÚÆß°æ£©ÉÏ¡¢Ï²á
ÒѾÓÐ5È˻ظ´
ÒõÀë×Ó½»»»Ä¤µç½â¶þÑõ»¯Ì¼»¹Ô
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ173È˻ظ´
¾Å½Ñ§Ôº2026Äê×îи߲ã´ÎÈ˲ÅÕÐÆ¸¹«¸æ
ÒѾÓÐ0È˻ظ´
ÉîÛÚÐÅÏ¢Ö°Òµ¼¼ÊõѧԺ2026Äê½ÌʦÕÐÆ¸¹«¸æ£¨×îУ©
ÒѾÓÐ0È˻ظ´
Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸ÄÏʦ´ó0703»¯Ñ§ 275Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
A Çø¹ýÏ߾ͿÉÉê£¡ÖØÇìË«·Ç¹«°ì¸ßУ 0856µ÷¼Á£¬½ÓÊÜ¿çרҵ£¡ÄÉÃײÄÁÏ / Èó»¬ÈÈÃÅ·½Ïò
ÒѾÓÐ0È˻ظ´
»¶Óµ÷¼Á³¤½Ê¦·¶Ñ§ÔºÌÀÀÏʦ¿ÎÌâ×éµÄ˶ʿÑо¿Éú
ÒѾÓÐ0È˻ظ´
Öйúµç»ú¹¤³Ìѧ±¨µÄͶ¸åϵͳ
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
[ÇóÖú]£º¸ß˹ÖеÄCISÊÇ·ñÄܹ»ÓÅ»¯¿ª¿Ç²ãµÄ¼¤·¢Ì¬½á¹¹£¬ÀýÈçË«ÖØÌ¬£¬ËÄÖØÌ¬µÄ¼¤·¢Ì¬
ÒѾÓÐ8È˻ظ´
Óøß˹09¼ÆËãµÄtddft·½·¨ÓÅ»¯¼¤·¢Ì¬³öÏÖÎÊÌâÈçºÎ½â¾ö£¿
ÒѾÓÐ15È˻ظ´
¡¾ÕûÀí¡¿½ñÌìÕûÀíÓ²ÅÌÉϵÄ×ÊÁÏ£¬Å¼È»·¢ÏֵĺÃÍæµÄС¶«Î÷¾ÍÖ±½Ó·¢ÉÏÀ´°É
ÒѾÓÐ105È˻ظ´
¡¾ÇóÖú¡¿¸ß˹09ÓÅ»¯¼¤·¢Ì¬¼¸ºÎºóËãÆµÂʳö´í¡£Çó½Ì¸ÄÕý·½°¸¡£
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿Çë½Ì¸ßÊÖ£¬ÈçºÎÓøß˹09µÄtddft·½·¨¼ÆË㼤·¢Ì¬
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿¸ß˹²ËÄñÇóÖú¼¤·¢Ì¬ÎÊÌâ
ÒѾÓÐ24È˻ظ´
¡¾ÇóÖú¡¿µ¥Öؼ¤·¢Ì¬µÄ¸ß˹Ëã·¨
ÒѾÓÐ29È˻ظ´

gujing136
½û³æ (ÎÄ̳¾«Ó¢)
- Ó¦Öú: 149 (¸ßÖÐÉú)
- ¹ó±ö: 0.335
- ½ð±Ò: 231.8
- É¢½ð: 6023
- ºì»¨: 148
- ɳ·¢: 5
- Ìû×Ó: 12204
- ÔÚÏß: 552Сʱ
- ³æºÅ: 1027876
- ×¢²á: 2010-05-25
- רҵ: ÎïÀíÎÞ»ú»¯Ñ§
|
´óÏÀºÃ¡¡ Õâ¸öÊÇÊäÈëÎļþµÄ¿ªÍ· %chk=chla-jifatai-TDb3lyp-6-311g++2d2p-20110723 %mem=1024mb %nprocl=4 %nproc=2 # b3lyp/6-311++g(2d,2p) TD(root=1,triplets,NStates=10) ±¨´íµÄºóÃæÊÇ The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1418.98892347 A.U. after 16 cycles Convg = 0.6409D-08 -V/T = 2.0039 ExpMin= 1.46D-02 ExpMax= 4.39D+04 ExpMxC= 1.51D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 35 965 NBasis= 978 NAE= 104 NBE= 104 NFC= 34 NFV= 0 NROrb= 931 NOA= 70 NOB= 70 NVA= 861 NVB= 861 **** Warning!!: The largest alpha MO coefficient is 0.12685400D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89347157D-01 failed to open execfile ²»ÖªµÀ´óÏÀÄÜ·ñ¸øÐ¡µÜÒ»¸öÖ¸µ¼£¿£¿Ð»Ð»´óÏÀ¡¡ |

5Â¥2011-07-25 16:55:34
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
- É¢½ð: 13
- ºì»¨: 14
- Ìû×Ó: 412
- ÔÚÏß: 316.9Сʱ
- ³æºÅ: 56225
- ×¢²á: 2005-01-07
- ÐÔ±ð: GG
- רҵ: »¯Ñ§¶¯Á¦Ñ§
2Â¥2011-07-25 14:41:08
gujing136
½û³æ (ÎÄ̳¾«Ó¢)
- Ó¦Öú: 149 (¸ßÖÐÉú)
- ¹ó±ö: 0.335
- ½ð±Ò: 231.8
- É¢½ð: 6023
- ºì»¨: 148
- ɳ·¢: 5
- Ìû×Ó: 12204
- ÔÚÏß: 552Сʱ
- ³æºÅ: 1027876
- ×¢²á: 2010-05-25
- רҵ: ÎïÀíÎÞ»ú»¯Ñ§

3Â¥2011-07-25 15:18:48
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
- É¢½ð: 13
- ºì»¨: 14
- Ìû×Ó: 412
- ÔÚÏß: 316.9Сʱ
- ³æºÅ: 56225
- ×¢²á: 2005-01-07
- ÐÔ±ð: GG
- רҵ: »¯Ñ§¶¯Á¦Ñ§
4Â¥2011-07-25 16:32:50














»Ø¸´´ËÂ¥