| ²é¿´: 350 | »Ø¸´: 3 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
lee-town½ð³æ (ÕýʽдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿¹ØÓÚÒ»¸ö»ù×éµÄÎÊÌâ
|
||
| ÐÂÊÖÇëÎÊÒ»¸öÓ×ÖɵÄÎÊÌ⣬ÇëÎÊagu-cc-pVTZ»ù×éÖУ¬aguµÄº¬ÒåÊÇʲô£¿ |
» ²ÂÄãϲ»¶
ÄÜÔ´»·¾³Ð²ÄÁÏÑо¿ÍÅ¶Ó ÕÐÊÕ ÐÂÄÜÔ´¡¢Ò±½ð¡¢²ÄÁÏ¡¢»¯¹¤¡¢»·¾³ µÈ¹¤¿ÆÀàÑо¿Éú
ÒѾÓÐ0È˻ظ´
Î人·ÄÖ¯´óѧ½ÌÓý²¿ÖصãʵÑéÊÒµ÷¼Á
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ282È˻ظ´
ÄÜÔ´»·¾³Ð²ÄÁÏÑо¿ÍÅ¶Ó Ñо¿Éúµ÷¼ÁÕÐÉú
ÒѾÓÐ0È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ5È˻ظ´
ÆëÆë¹þ¶û´óѧ²ÄÁÏ¿ÆÑ§Ó빤³ÌѧԺÓе÷¼ÁÃû¶î
ÒѾÓÐ0È˻ظ´
ËÕÖݿƼ¼´óѧ ÎïÀíѧרҵ ½ÓÊÕµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯¹¤Ñ§ÔºÕÐÊÕµ÷¼ÁÉúÀ²£¡
ÒѾÓÐ1È˻ظ´
ËÕÖݿƼ¼´óѧ ÎïÀíѧרҵ ½ÓÊÕµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
ËÕÖݿƼ¼´óѧ ÎïÀíѧרҵ ½ÓÊÕµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¸ßЧ΢ÄÉÃ×´¢ÄܲÄÁÏÓë²úÒµ»¯ÍƽøÊµÑéÊÒ ËÕÖÝ ÕÐÊÕ˶ʿÑо¿Éú£¨º¬µ÷¼Á£©
ÒѾÓÐ0È˻ظ´
lee-town
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 7 (Ó×¶ùÔ°)
- ½ð±Ò: 3870.2
- É¢½ð: 1099
- Ìû×Ó: 444
- ÔÚÏß: 171.1Сʱ
- ³æºÅ: 502026
- ×¢²á: 2008-02-14
- רҵ: ¹âÆ×¼¼Êõ
4Â¥2010-03-06 10:57:06
c111999
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 497.7
- ºì»¨: 1
- Ìû×Ó: 130
- ÔÚÏß: 25.7Сʱ
- ³æºÅ: 205020
- ×¢²á: 2006-03-03
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
yjcmwgk(½ð±Ò+1): 2010-03-06 21:21
yjcmwgk(½ð±Ò+1): 2010-03-06 21:21
|
agu°¢¹Å£¿ agumented°¢¹ÅÃÅÍ¥¶ñ¶·£¿ augmented£¿ http://en.wikipedia.org/wiki/Basis_set_(chemistry) diffuse functions, denoted in Pople-type sets by a plus sign, +, and in Dunning-type sets by "aug" (from "augmented" . |
2Â¥2010-03-05 22:45:49
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
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
yjcmwgk(½ð±Ò+1): 2010-03-06 10:21
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
yjcmwgk(½ð±Ò+1): 2010-03-06 10:21
|
aug-cc-pVTZ, means VTZ2PD Valence Triple Zeta + Polarization + Diffuse ---------- |
3Â¥2010-03-06 00:17:56














»Ø¸´´ËÂ¥
.