| ²é¿´: 894 | »Ø¸´: 4 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
kathy2008ľ³æ (ÕýʽдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿Gamess ÏÂÈçºÎ²¿·ÖÓÅ»¯ ÒÑÓÐ4È˲ÎÓë
|
||
| GamessÏÂÈçºÎ²¿·ÖÓÅ»¯£¬¹Ø¼ü´ÊÊÇʲô£¿Ò»Ö±¶¼Ã»ÓÐÕÒµ½¡£Çë¸ßÊÖÖ¸µã¡£ |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
» ²ÂÄãϲ»¶
ÇëÎÊËÄÇâß»à«ÈܽâµÄ¾ÛºÏÎïÓü״¼³Áµíʱ£¬ÈçºÎʹ³Áµí¹ý³Ì¼ÓËÙ£¿
ÒѾÓÐ2È˻ظ´
Â×¶Ø´óѧѧԺBenjamin Moss²©Ê¿ÕÐÊÕÈ˹¤ÖÇÄÜ¡¢Ôλ¹âÆ×¡¢´ß»¯Ïà¹Ø26Ä격ʿÉú
ÒѾÓÐ11È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ143È˻ظ´
Chemical Bonding at Surfaces and Interfaces,×î¾µäµÄÒ»±¾±íÃæÉÏ»¯Ñ§Ï໥×÷Óý̲Ä
ÒѾÓÐ0È˻ظ´
Öйú¿ÆÑ§Ôº³É¶¼É½µØÔÖº¦Óë»·¾³Ñо¿Ëù2026ÄêÌØ±ðÑо¿ÖúÀí£¨²©Ê¿ºó£©ÕÐÆ¸ÆôÊÂ
ÒѾÓÐ0È˻ظ´
³ÏÑûÓÐ־֮ʿ¼ÓÈë½ËÕ´óѧ»·¾³Ñ§ÔººÏ³ÉÉúÎïѧ¿ÎÌâ×飡(³¤ÆÚ½ÓÊÕѧ˶ר˶¡¢Ë¶²©Á¬¶Á)
ÒѾÓÐ16È˻ظ´
Ò»Ö¾Ô¸ÄÏ´óÀíÂÛÓë¼ÆË㻯ѧ·½Ïò£¨070300£©342·Ö£¬Çóµ÷¼Á
ÒѾÓÐ1È˻ظ´
»¶Ó»¯Ñ§¡¢»¯¹¤¡¢ÎïÀí¡¢²ÄÁÏ¡¢»ò¼ÆËã»ú±³¾°µÄ¿¼ÑÐ×Éѯ
ÒѾÓÐ0È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ7È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯¹¤Ñ§ÔºÕÐÊÕµ÷¼ÁÉúÀ²£¡
ÒѾÓÐ1È˻ظ´
µ÷¼Á
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇëÎÊÔÚGaussian¼ÆËãÖÐÔõÑù¿¼ÂÇÈõÏ໥×÷Óã¿
ÒѾÓÐ23È˻ظ´
¡¾ÕûÀí¡¿½ñÌìÕûÀíÓ²ÅÌÉϵÄ×ÊÁÏ£¬Å¼È»·¢ÏֵĺÃÍæµÄС¶«Î÷¾ÍÖ±½Ó·¢ÉÏÀ´°É
ÒѾÓÐ105È˻ظ´
¡¾ÇóÖú¡¿µÚÒ»ÐÔÔÀíÓëÃܶȷºº¯ÀíÂ۵ĹØÏµÊÇʲô
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿µ¥Öؼ¤·¢Ì¬µÄ¸ß˹Ëã·¨
ÒѾÓÐ29È˻ظ´
¡¾·ÖÏí¡¿Tinker 5³öÀ´À²£¡
ÒѾÓÐ5È˻ظ´
fwang2011
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 1682.9
- ºì»¨: 1
- Ìû×Ó: 57
- ÔÚÏß: 21.7Сʱ
- ³æºÅ: 1356013
- ×¢²á: 2011-07-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ËÍÏÊ»¨Ò»¶ä
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ËÍÏÊ»¨Ò»¶ä |
Thanks a lot. It is just what I am looking for. i'd try it shortly. |
5Â¥2011-12-03 02:31:49
galaxyqtm
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 2904.1
- ºì»¨: 3
- Ìû×Ó: 122
- ÔÚÏß: 12Сʱ
- ³æºÅ: 927368
- ×¢²á: 2009-12-14
¡ï ¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+3): 2011-02-17 09:10:55
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhou2009(½ð±Ò+3): 2011-02-17 09:10:55
|
in $STATPT, define IFCART (if you're using Cartesian coordinates) define IFREEZ (if internal coord) ====================== IFCART = array of Cartesian coordinates to freeze during a geometry optimization using delocalized internal coordinates. This probably works less well than IFREEZ when it freezes Cartesians. Only one of IFREEZ or IFCART may be chosen in a single run. |
3Â¥2011-02-17 00:04:14
kathy2008
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2161.5
- ºì»¨: 2
- Ìû×Ó: 328
- ÔÚÏß: 213.2Сʱ
- ³æºÅ: 558502
- ×¢²á: 2008-05-15
- ÐÔ±ð: GG
- רҵ: ²ÄÁÏÎïÀí»¯Ñ§
4Â¥2011-02-17 08:04:11













»Ø¸´´ËÂ¥