²é¿´: 1964  |  »Ø¸´: 21

yongleli

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
18Â¥: Originally posted by Ò×¾§2013 at 2014-09-04 09:50:30
ÎÒ×öÁ˸ö˲̬ÎüÊÕµÄʵÑ飬¾ÍÊÇÒ»Êø¼¤¹â¹ýÈ¥£¬Í¨¹ýÑÓʱ£¬ÁíÒ»ÊøÌ½²â¹âȥ̽²â¡£ÏñÕâÖÖ¼¤¹â¼¤·¢µÄ»°£¬¿ÉÒÔÈÏΪÊÇÀíÂÛÉϵĴ¹Ö±¼¤·¢²»£¿£¿£¿°´ÄãÉÏÃæËµ£¬¼¤¹â¼¤·¢ÊÇÒª¿¼ÂÇ΢ÈÅ£¬²ÅÄܵõ½Êµ¼ÊµÄ¼¤·¢Ì¬Äܯף¿ÊÇÕâ¸öÒâ˼²» ...

ÎÒ˵µÄ΢ÈÅ£¬ÊÇÖ¸TDDFTÀíÂÛ±¾ÉíÊǸö΢ÈÅ·½·¨¡£

¼¤·¢Ì¬ÄܯײâÁ¿¼òµ¥£¬µ«ÊǼÆËãÆðÀ´ÄÑÒԵõ½¸úʵÑéÒ»ÑùµÄ¹âÆ×¡£ÕâÊÇÒòΪ·Ö×ÓÊܼ¤·¢£¬³ýÁ˼òµ¥µÄ´¹Ö±¼¤·¢Í⣬»¹ÓÐÆäËû±ä»¯£¬±ÈÈ缤·¢Ì¬³ÚÔ¥¡¢Ó«¹âµÈ£¬ÕâЩ¶¼»á·´Ó³ÔÚ¹âÆ×ͼÐÎÀ¶øÀíÂÛ¼ÆËãÖ»ÄÜÒ»´ÎËãÒ»Ñù¶«Î÷¡£ÄãËãÁËTDDFT¾ÍÖ»Äܵõ½´¹Ö±¼¤·¢µÄÆ×¡£Õâ¸öÆ×¸úÄãµÄʵÑéµÃµ½µÄÆ×ÊÇÓÐÇø±ðµÄ¡£
21Â¥2014-09-05 02:06:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yongleli

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
16Â¥: Originally posted by Ò×¾§2013 at 2014-09-04 08:25:36
¡®ÔÚÒÔs2µÄ½á¹¹×ötd£¬td£¨singlets£¬nstates=10£©¡£ÎҸоõ¿É
¡®ÒÔ»­»­ÄǸöԾǨͼÏñ£¬Ï൱ÓÚ£¬ÔÚs0µÄÊÆÄÜÃæÉÏ£¬s2µÄλÖã¬×ö´¹Ö±¼¤·¢
¡±
Õâ¸ö»°²»Ì«Àí½â£¬ÎÒ¾õµÃÊÇÕâÑùµÄµÄ £¬ #p opt td(singlets,root=2) ×ø±êΪ ...

TDDFTÓÅ»¯£¬µÃµ½µÄÊÇS2µÄ¼¸ºÎ½á¹¹£»
½øÒ»²½µÄ¼ÆËãµÃµ½µÄÊÇS2µÄ¼¸ºÎ½á¹¹Ï£¬Ìåϵ´Óµç×Ó»ù̬µ½µç×ÓS2µÄ¼¤·¢ÄÜ£¬¾ÍÊÇÄãÒªµÄ¹âÆ×¡£±ÈÈçÓÃTDDFT¼ÆËãÕâ¸ö¹ý³Ì£º

³õʼ½á¹¹ÎªÕ¾ÔÚ1Â¥£¬Çó
ÌÉÔÚ1Â¥£­£­¡·ÌÉÔÚ3Â¥

µÄ¹âÆ×£¬
¾ÍÊÇ£º

°´Õ¾ÔÚ1Â¥£­£­¡·Õ¾ÔÚ3Â¥£­£­¡·ÌÉÔÚ3Â¥£­£­¡·ÌÉ»Ø1Â¥£­£­¡·ÌÉÔÚ3Â¥

µÄËIJ½Ë³ÐòËãµÄ¡£µÚÒ»²½¿ÉµÃµ½´¹Ö±¼¤·¢µÄ¹âÆ×¡£
ǰÁ½²½¶¼ÊÇËãµÄ¼¸ºÎ½á¹¹ÓÅ»¯¡£
×îºóÒ»²½ËãµÄÊÇÔÚS2ÄÜÁ¿¼«Ð¡µãµÄÎüÊկס£
¼Ù¶¨ÌÉÔÚ3Â¥ÊÇÈËÔÚ3Â¥µÄÄÜÁ¿¼«Ð¡µã£¬¶øÕ¾ÔÚ1Â¥ÊÇÈËÔÚ1Â¥µÄÄÜÁ¿¼«Ð¡µã£¬ÄÇôֻÔÚ1Â¥ÓÅ»¯µÃ²»µ½ÈËÌÉ×ŵĽṹ£»Ö»ÔÚ2Â¥ÓÅ»¯µÃ²»µ½¹âÆ×¡£

P. S. µÚÈý²½¿ÉÒԵõ½S2¼¤·¢Ì¬µÄÓ«¹â·¢ÉäÆ×¡£
22Â¥2014-09-05 02:25:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Ò×¾§2013 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +6 3dfhjxgsh7 2026-02-22 9/450 2026-02-23 07:49 by w4l55oybr1
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 4/200 2026-02-23 06:46 by jsjzfl
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 8rmuugja8q 2026-02-22 6/300 2026-02-23 06:39 by w4l55oybr1
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 w89i99eaeh 2026-02-22 4/200 2026-02-23 06:36 by w4l55oybr1
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 5/250 2026-02-23 06:34 by w4l55oybr1
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 8/400 2026-02-23 06:24 by w4l55oybr1
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 usprnugpzw 2026-02-21 10/500 2026-02-23 04:58 by 5jlh3qtdvx
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 khieu8v8m0 2026-02-22 6/300 2026-02-23 02:08 by 5jlh3qtdvx
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +5 3dfhjxgsh7 2026-02-22 6/300 2026-02-23 02:04 by 5jlh3qtdvx
[½Ìʦ֮¼Ò] °æÃæ·Ñ¸Ã½»Âð +7 Æ»¹ûÔÚÄÄÀï 2026-02-22 8/400 2026-02-22 22:37 by otani
[»ù½ðÉêÇë] »ù½ðÕýÎÄ30Ò³Ö¸µÄÊDZ¨¸æÕýÎÄ»¹ÊÇÕû¸öÉêÇëÊé +5 successhe 2026-02-16 6/300 2026-02-22 21:38 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[»ù½ðÉêÇë] ÃæÉÏ¿ÉÒÔ³¬¹ý30Ò³°É£¿ +4 °¢À­¹±aragon 2026-02-22 4/200 2026-02-22 21:22 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[½Ìʦ֮¼Ò] ΪʲôÖйú´óѧ½ÌÊÚÃÇË®ÁËÄÇô¶àËùνµÄ¶¥»á¶¥¿¯£¬µ«»¹ÊÇ×ö²»³öÓîÊ÷»úÆ÷ÈË£¿ +5 »¶ÀÖËÌÒ¶Ýè 2026-02-21 5/250 2026-02-22 21:15 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 usprnugpzw 2026-02-21 6/300 2026-02-22 19:48 by w89i99eaeh
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 3dfhjxgsh7 2026-02-22 4/200 2026-02-22 16:52 by khieu8v8m0
[ÕÒ¹¤×÷] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 usprnugpzw 2026-02-22 3/150 2026-02-22 16:37 by khieu8v8m0
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 usprnugpzw 2026-02-21 4/200 2026-02-22 16:27 by khieu8v8m0
[»ù½ðÉêÇë] ¡°ÈËÎÄÉç¿Æ¶øÂÛ£¬Ðí¶àѧÊõÑо¿»¹Ã»ÓдﵽÃñ¹úʱÆÚµÄˮƽ¡± +4 ËÕ¶«ÆÂ¶þÊÀ 2026-02-18 5/250 2026-02-22 16:07 by liangep1573
[»ù½ðÉêÇë] ʲôÊÇÈËÒ»Éú×îÖØÒªµÄ£¿ +4 ˲ϢÓîÖæ 2026-02-21 4/200 2026-02-22 11:44 by huagongfeihu
[»ù½ðÉêÇë] ½ñÄê´ºÍíÓм¸¸ö½ÚÄ¿ºÜ²»´í£¬µãÔÞ£¡ +11 ˲ϢÓîÖæ 2026-02-16 12/600 2026-02-21 21:14 by lq493392203
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û