24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 3800  |  »Ø¸´: 12

Ñã¶ùö­ö­

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿¹ØÓÚï®Ô­×Óvasp¼ÆËãºóµÄ1s2s2p·Ö²¨Ì¬Ãܶȴ¦Àí ÒÑÓÐ6È˲ÎÓë

ï®Ô­×ÓÎü¸½±íÃævasp¼ÆËãºóµÄ1s2s2pÓÃsplitdos´¦ÀíÒԺ󣬷ֲ¨Ì¬ÃܶÈÈçÏÂͼ£¬Çë½Ì
̬ÃܶȵÄÈýÁеÄ˳Ðò¾ÍÊÇ1s2s2pÂð£¿ÓÃÆäËûÈí¼þ¼ÆËãºó·¢ÏÖËÆºõ²»ÊÇÕâ¸ö˳Ðò£¬»¹Çë¸ßÊÖÖ¸½ÌÏÂ

ÁíÇó½ÌÏ£¬ÄÜ´úÂë¼ÆËã³öpx+yºÍpzÂð£¿

# E    s     p    d
-51.693   0.0000E+00   0.0000E+00   0.0000E+00
-51.498   0.0000E+00   0.0000E+00   0.0000E+00
-51.304   0.0000E+00   0.0000E+00   0.0000E+00
-51.110   0.0000E+00   0.0000E+00   0.0000E+00
-50.915   0.0000E+00   0.0000E+00   0.0000E+00
-50.721   0.0000E+00   0.0000E+00   0.0000E+00
-50.527   0.0000E+00   0.0000E+00   0.0000E+00
-50.332   0.0000E+00   0.0000E+00   0.0000E+00
-50.138   0.0000E+00   0.0000E+00   0.0000E+00
-49.944   0.0000E+00   0.0000E+00   0.0000E+00
-49.749   0.0000E+00   0.0000E+00   0.0000E+00
-49.555   0.2208E-11   0.4417E-21   0.1402E-16
-49.361   0.3531E-04   0.7063E-14   0.2242E-09




[ Last edited by Ñã¶ùö­ö­ on 2010-5-5 at 15:23 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÎÒÃÀÀöÎÒÆ¯ÁÁÎÒÊÇÇൺ‹ £¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

stractor

½ð³æ (ÖøÃûдÊÖ)

ÇëÎÊÓÃsplit_dosµÃµ½µÄÊÇ2£¬3£¬4ÁÐ×ܵÄs,p,d̬µÄ̬ÃܶȻ¹ÊÇ1s,2s,2pµÄ̬Ãܶȣ¿
2Â¥2010-05-06 10:10:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ñã¶ùö­ö­

ľ³æ (ÕýʽдÊÖ)

ÓÐÖªµÀµÄÂð£¿Ð»Ð»
ÎÒÃÀÀöÎÒÆ¯ÁÁÎÒÊÇÇൺ‹ £¡
3Â¥2010-05-06 14:43:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zengxiangm

ľ³æ (СÓÐÃûÆø)

¡ï
Ñã¶ùö­ö­(½ð±Ò+1):лл£¬µ«ÎÒÓõÄÊÇ1s2s2p£¬µÚ¶þÁÐÊÇ1s2sµÄ×ܺÍÂð 2010-05-09 15:27:37
aylayl08(½ð±Ò+1): 2010-05-09 18:43:27
²»ÖªµÀÄãÓõÄÊÇʲôØÍÊÆ£¬PAW﮵ļ۵ç×ÓÊÇLi: s1p0£¬µ±È»²»¿ÉÄÜÓÐdµÄ̬ÃܶÈ
4Â¥2010-05-06 16:59:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

·çÎÞÓÇ

¡ï
Ñã¶ùö­ö­(½ð±Ò+1):лл 2010-05-09 15:27:51
aylayl08(½ð±Ò+1): 2010-05-09 18:43:33
¸Ð¾õÄãÊý¾Ý·ÖµÄÓÐÎÊÌ⣬ºÃÏñÖ»ÊǶÁÈ¡ÁËDOSÖеĠ s     py     pz ÁÐÊý¾Ý£¬ºóÃæµÄ¼¸ÁÐ px    dxy    dyz    dz2    dxz    dx2 ûÓжÁ£¬Ò²Ã»Óд¦Àí
5Â¥2010-05-06 17:06:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ñã¶ùö­ö­

ľ³æ (ÕýʽдÊÖ)

¸Ð¾õï®Ô­×Ó²»»áÓÐd̬°É
ÎÒÃÀÀöÎÒÆ¯ÁÁÎÒÊÇÇൺ‹ £¡
6Â¥2010-05-06 19:42:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

stractor

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï
qli0218(½ð±Ò+2):лл 2010-05-09 11:00:16
Ñã¶ùö­ö­(½ð±Ò+4):лл£¬ÎÒÓõÄÊÇ1s2s2p£¬µÚ¶þÁÐÊÇ1s2sµÄ×ܺÍÂð 2010-05-09 15:28:13
ÒýÓûØÌû:
Originally posted by Ñã¶ùö­ö­ at 2010-05-06 19:42:51:
¸Ð¾õï®Ô­×Ó²»»áÓÐd̬°É

ÔÚÔ­×Ó״̬£¬LiÖ»ÓÐs¹ìµÀÉÏÓеç×Ó£¬Li²»»áÓÐpºÍd¹ìµÀ±»µç×ÓÕ¼¾Ý£¬µ«ÔÚÌå״̬Ï£¬Çé¿ö²»Í¬ÁË£¬ÓÉÓÚ²ÎÓ뻯ѧ¼ü£¬²¿·Öµç×Ó²»»á¾ÖÓòÔÚÔ­À´µÄÔ­×Ó¹ìµÀ£¬p¹ìµÀ»áÓÐÉÙÁ¿µç×Ó·Ö²¼¡£Ô­À´Ô­×Ó״̬ÏÂp¹ìµÀÓеç×ÓÕ¼¾ÝµÄÔÚ½áºÏ³É¹ÌÌåʱd¹ìµÀÒ²»áÓеç×Ó·Ö²¼¡£
ÕâÀïÖ»ÌÖÂÛµÄLi,µ±È»Ö»ÓÐs,p¹ìµÀÓеçºÉ·Ö²¼£¬Â¥Ö÷µÄ×îºóÒ»ÁÐÒ»¶¨ÊÇԼΪ0.µ«Èç¹û¼ÆËã±ÈÈçAlN,ÓÃsplit_dosͬÑù»á²úÉú4ÁУ¬µÚÒ»ÁÐÊÇÄÜÁ¿£¬×îºóÒ»ÁÐÊÇd̬µÄ¡£Ò²¾ÍÊÇ˵split_dos¶ÔÈκÎÖ÷×åÔªËØ¶¼»á²úÉú4ÁС£
ÎÒÈÏΪ£¬µÚ¶þ£¬Èý£¬ËÄÁжÔÓ¦spd£¬split_dos²»ÄܶÔDOSCAR´¦Àí³Épx,py,pzµÄ·ÖÁ¿¼°5¸öd·ÖÁ¿¡£
7Â¥2010-05-09 10:20:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ñã¶ùö­ö­

ľ³æ (ÕýʽдÊÖ)

лл£¬ÎÒÓõÄÊÇ1s2s2p£¬µÚ¶þÁÐÊÇ1s2sµÄ×ܺÍÂð£¬ÁíÍâÒÉ»óµÄÊǵÚÈýÁÐÒ²²»ÎªÁ㣬ÎÒ¼ÆËãµÄÊǽð¸Õʯ±íÃæÎü¸½ï®Ô­×Ó
ÎÒÃÀÀöÎÒÆ¯ÁÁÎÒÊÇÇൺ‹ £¡
8Â¥2010-05-09 15:29:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhang668

ľ³æ (ÕýʽдÊÖ)

¡ï
aylayl08(½ð±Ò+1):лл 2010-05-09 18:43:53
ÄãÓõļ۵ç×ÓÊÇʲô£¬³öÀ´µÄÄǼ¸ÁоÍÊÇʲô
9Â¥2010-05-09 16:16:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

goldenfisher

½ð³æ (ÖøÃûдÊÖ)

ÎÒ¾õµÃÄãÓÃµÄØÍÊÆµÄ¼Ûµç×Ó¹À¼Æ»¹ÓÐd¹ìµÀ¡£
10Â¥2010-05-09 21:15:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Ñã¶ùö­ö­ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +7 scalable 2026-08-24 7/350 2026-08-24 23:01 by anata1209
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +7 ͼÀ²Í¼À² 2026-08-24 8/400 2026-08-24 22:00 by maomao_da
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼± +3 0XLacIJUOj8D 2026-08-24 5/250 2026-08-24 21:51 by BZKMTicpDhFj
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +10 fansofjerry 2026-08-21 10/500 2026-08-24 21:03 by zhanghaozhu
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +9 ÇÒÌý»¢Ð¥ 2026-08-20 10/500 2026-08-24 20:08 by ¿àº®À´Ïã
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ¹À¼ÆÊÇÖÜËÄ +4 archvillain 2026-08-18 4/200 2026-08-24 13:53 by zzuzxg
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +4 process2012 2026-08-23 5/250 2026-08-23 19:58 by jurkat.1640
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +24 yaoyewhu2008 2026-08-20 26/1300 2026-08-22 17:43 by kammury
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +16 kkkl_v 2026-08-19 17/850 2026-08-22 16:12 by °¢²¼Abu
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
[»ù½ðÉêÇë] ÖØÒªÏûÏ¢£¬ÖÐÎçϵͳÔÚά»¤ +11 yuleib84 2026-08-18 12/600 2026-08-20 11:09 by xskun
[»ù½ðÉêÇë] Ã÷Ìì·Å°ñ£¿ +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -´ó´ó´ó´ó´ó-
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û