| ²é¿´: 349 | »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»¶
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÊÕ2026Ä껯ѧ£¬²ÄÁÏ»¯¹¤ µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÊÕ2026Ä껯ѧ£¬²ÄÁÏ»¯¹¤ µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ133È˻ظ´
ºÓÄÏÀí¹¤´óѧÕÐÊÕ²ÄÁÏ£¬»¯¹¤£¬»¯Ñ§µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÊÕ2026Ä껯ѧ£¬²ÄÁÏ»¯¹¤ µ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ÅÍÅÌå¿ÎÌâ×éÕÐÊÕ2026½ì»¯Ñ§Ààѧ˶£¬×¨Ë¶¡£
ÒѾÓÐ1È˻ظ´
ºÓÄÏÀí¹¤´óѧÂÌÉ«´ß»¯¿ÎÌâ×éÕÐÊÕ²ÄÁÏ£¬»¯¹¤£¬»¯Ñ§µÈ·½ÏòÑо¿Éú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò¼¶È˲ſÎÌâ×éÕÐÑо¿Éú £¨´ß»¯·½Ïò£©µ÷¼Á
ÒѾÓÐ13È˻ظ´
[Ìì½ò]ÖйúÃñº½´óѧ ÕÐÊÕ²ÄÁÏÀàÑо¿Éú
ÒѾÓÐ0È˻ظ´
¹ú¼Ò´óÈ˲ſÎÌâ×éÕÐÊÕ»¯Ñ§¡¢²ÄÁÏ»¯¹¤Àà2026Äêµ÷¼ÁÉú
ÒѾÓÐ0È˻ظ´
Õãʦ´ó»¯Óë²ÄѧԺ2026ÄêÓдóÁ¿Ë¶Ê¿Ñо¿Éúµ÷¼ÁÃû¶î £¨ÏßÉÏ µ÷¼Á£©
ÒѾÓÐ6È˻ظ´
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
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
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














»Ø¸´´ËÂ¥
.