| ²é¿´: 3751 | »Ø¸´: 10 | ||||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | ||||
shenhaige½ð³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿SDD»ù×éµÄÈ·ÇÐÃèÊö
|
|||
|
Ͷ³öÈ¥µÄÂÛÎÄÉó¸åÈËÈÃÃèÊöSDD»ù×飬ÈçIs it the cc-pVDZ-PP as reported in the EMSL basis set page ? That is, is the RECP used that one indicated as ECP60MDF in the Stuttgart website ? Íû¸÷λ´óÏÀ°ïæ |
» ²ÂÄãϲ»¶
TcÊý¾ÝÄâºÏ
ÒѾÓÐ1È˻ظ´
ÇóÏà¹ØºÏ³ÉÌõ¼þ
ÒѾÓÐ12È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ230È˻ظ´
º«¹ú¸ªÉ½´óѧ´¢ÄÜµç³ØÓ빦ÄܲÄÁÏʵÑéÊÒ³ÏÕв©ºó£¨µç³Ø/µç»¯Ñ§/Æ÷¼þÖÆ±¸/MOFºÏ³É£©
ÒѾÓÐ187È˻ظ´
Æí¸££¡
ÒѾÓÐ79È˻ظ´
2027´º¼¾É격×Ô¼ö
ÒѾÓÐ6È˻ظ´
É¢½ðÇóºÃÔË
ÒѾÓÐ315È˻ظ´
²©Ê¿ÉúÕÐÉú, ²ÄÁÏÄ£Äâ·½Ïò£¬University of South Carolina
ÒѾÓÐ0È˻ظ´
Postdoc position, materials simulations/machine learning, U. of South Carolina
ÒѾÓÐ0È˻ظ´
Æí¸£Çà»ù
ÒѾÓÐ34È˻ظ´
Çà»ùµÄ²ÄÁÏÇཷÃÇ£¬¿ÉÒÔ°Ñ˶ʿÁªÅàÉúËÍÎÒÕâÀҪÑжþÄÐÉú
ÒѾÓÐ62È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
6-31G»ù×éÌí¼Ó¼«»¯ºÍÃÖÉ¢º¯Êý
ÒѾÓÐ14È˻ظ´
ʹÓûìºÏ»ù×é½øÐÐÓÅ»¯ ³ö´í£¬Çë¸÷λ´óϺָµã£¡
ÒѾÓÐ14È˻ظ´
ÇóÖúØÍÊÆ»ù×éµÄÎÊÌâ
ÒѾÓÐ9È˻ظ´
lanl2dz»ù×éÊÇ»ùÓÚʲôÑùµÄÎïÀíÄ£ÐÍ
ÒѾÓÐ5È˻ظ´
G3large»ù×é
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚ¸ß˹µÄ»ù×飬Éó¸åÒâ¼ûÈÃÓÃtriple-zeta»ù×顾Íê½á¡¿
ÒѾÓÐ22È˻ظ´
¡¾ÇóÖú¡¿¸ß˹Öйý¶É½ðÊôµÄ»ù×éºÍ·½·¨Ñ¡Ôñ
ÒѾÓÐ24È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚ»ù×éµÄд·¨
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿gaussian»ù×éÇóÖú
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú¡¿»ù×éÎÊÌâ
ÒѾÓÐ13È˻ظ´
shenhaige
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 922.4
- É¢½ð: 246
- Ìû×Ó: 157
- ÔÚÏß: 20.9Сʱ
- ³æºÅ: 653062
- ×¢²á: 2008-11-13
5Â¥2010-09-17 10:39:10
sculhf
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
¶ÏÒíÌìʹ
-

ר¼Ò¾Ñé: +1 - Ó¦Öú: 243 (´óѧÉú)
- ¹ó±ö: 4.018
- ½ð±Ò: 43355.9
- É¢½ð: 1634
- ºì»¨: 64
- ɳ·¢: 16
- Ìû×Ó: 7688
- ÔÚÏß: 2008.4Сʱ
- ³æºÅ: 497659
- ×¢²á: 2008-02-02
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: »ù½ðÉêÇë
¡ï ¡ï ¡ï
shenhaige(½ð±Ò+3):лл²ÎÓë
Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-09-18 17:37:21
shenhaige(½ð±Ò+3):лл²ÎÓë
Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-09-18 17:37:21
|
¸ß˹ĬÈϹؼü×ÖSDDµÈ¼ÛÓÚMWB60 ºËµç×ÓÊýÓÐʱºòÐèÒªÖ¸¶¨ |

2Â¥2010-09-17 09:09:45
3867826
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 159.4
- É¢½ð: 1500
- ºì»¨: 2
- Ìû×Ó: 1441
- ÔÚÏß: 402.1Сʱ
- ³æºÅ: 715165
- ×¢²á: 2009-03-05
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï ¡ï ¡ï
shenhaige(½ð±Ò+3):лл²ÎÓë
Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-09-18 17:37:37
shenhaige(½ð±Ò+3):лл²ÎÓë
Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-09-18 17:37:37
|
Ôε¹ ÄãÔÚSDDÄÄÀïûÓÐÒýSDD µÄÔʼÎÄÏ×£¿ ÒýÁËÓ¦¸Ã²»»áÎÊÕâÖÖÎÊÌâ ÕâÉó¸åÈ˲»ÊÇÕÒ²çÂ𣿠ÕâÎÊÌâ²»ºÃ»Ø´ð |

3Â¥2010-09-17 10:16:29
shenhaige
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 922.4
- É¢½ð: 246
- Ìû×Ó: 157
- ÔÚÏß: 20.9Сʱ
- ³æºÅ: 653062
- ×¢²á: 2008-11-13
4Â¥2010-09-17 10:37:05









»Ø¸´´ËÂ¥