²é¿´: 2770  |  »Ø¸´: 6
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

kerro

гæ (СÓÐÃûÆø)

[½»Á÷] ¹ØÓÚCASSCFºÍCASPT2¼ÆËãʱ¼ä ÒÑÓÐ4È˲ÎÓë

³õѧMolpro/Molcas£¬´ó»ï²»ÒªÐ¦»°£¬Ê¹Óõ¥ºËµÄ»°£¬CASSCF(5,5)µ¥µãÄÜÒ²¾Í¼¸Ê®Ãë, CASSCF(10,10)Ò²¾ÍÒ»Á½·ÖÖÓ£¬CASPT2(5,5)´ó¸ÅÒ²ÊǼ¸·ÖÖÓ£¬ÎªÊ²Ã´ËµCAS(16,16)¾ÍÊǼ«ÏÞÁË£¬Ê¹ÓöàºË²¢Ðеϰ, °´ÎÒµÄÖ±¾õ£¬¾ÍËã¼ÆËãʱ¼äÖ¸ÊýÔö¼Ó£¬Ã²ËÆÒ²¿ÉÄܳÐÊܸü¶àµÄ»îÐÔ¿Õ¼ä°É

[ Last edited by kerro on 2013-11-13 at 12:35 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

pwzhou

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¼ÆËãÁ¿ºÍ»î»¯¿Õ¼äµÄ´óС¿É²»ÊÇÏßÐԵģ¬ÄÜËãµ½£¨16,16£©ÒѾ­Ï൱²»ÈÝÒ×ÁË£¬¶øÇÒÕâʱºòÄÚ´æµÄÐèÇó¿ÖÅÂÒ»°ã¼ÆËã»ú¶¼Ìṩ²»ÁË¡£
5Â¥2013-11-14 13:47:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

t13340033021

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¸ÒÎÊÂ¥Ö÷Ìåϵ¶à´ó£¿
¼×ÍéÎÞµÐ
2Â¥2013-11-13 20:23:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gmy1990

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ʹÓÃDMRG-CASSCF£¬ÎÒ¿´µ½µÄÎÄÕÂÊÇ´¦ÀíÁË£¨44e, 35o£©Õâô´óµÄ»îÐÔ¿Õ¼ä
3Â¥2013-11-13 23:12:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kerro

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by t13340033021 at 2013-11-13 20:23:29
¸ÒÎÊÂ¥Ö÷Ìåϵ¶à´ó£¿

20¸öÔ­×Ó
4Â¥2013-11-14 07:52:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏ080500µ÷¼ÁÇóÊÕÁô +7 Ò»¿Åmeteor 2026-03-13 7/350 2026-03-20 17:47 by ÎÞи¿É»÷111
[¿¼ÑÐ] 286·ÖÈ˹¤ÖÇÄÜרҵÇëÇóµ÷¼ÁÔ¸Òâ¿ç¿¼£¡ +3 lemonzzn 2026-03-17 4/200 2026-03-20 11:04 by lemonzzn
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 14/700 2026-03-20 10:46 by EBSD
[¿¼ÑÐ] ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû +5 ÍÑÓ±¶ø³ö 2026-03-16 14/700 2026-03-20 09:30 by kkcoco25
[ÂÛÎÄͶ¸å] ÉêÇë»Ø¸åÑÓÆÚÒ»¸öÔ£¬±à¼­Í¬ÒâÁË¡£µ«ÏµÍ³ÉϵÄʱ¼äû±ä£¬¸ø±à¼­ÓÖдÓʼþÁË£¬Ã»»Ø¸´ 10+3 wangf9518 2026-03-17 4/200 2026-03-19 23:55 by babero
[¿¼ÑÐ] 288Çóµ÷¼Á +15 ÓÚº£º£º£º£ 2026-03-19 15/750 2026-03-19 22:41 by ѧԱ8dgXkO
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çó¸÷λÀÏʦÊÕÁô +10 ÇïÓÐľ±± 2026-03-14 10/500 2026-03-19 05:52 by anny19840123
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +3 ÉúÎ﹤³Ìµ÷¼Á 2026-03-17 7/350 2026-03-18 20:41 by Wangjingyue
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +5 hanamiko 2026-03-18 5/250 2026-03-18 20:19 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 0854£¬¼ÆËã»úÀàÕÐÊÕµ÷¼Á +3 ºúÀ±ÌÀ·ÅÌÇ 2026-03-15 6/300 2026-03-18 12:09 by Éϰ¶Éϰ¶¡­¡­..
[¿¼ÑÐ] 268Çóµ÷¼Á +6 ¼òµ¥µã0 2026-03-17 6/300 2026-03-18 09:04 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[˶²©¼ÒÔ°] ºþ±±¹¤Òµ´óѧ ÉúÃü¿ÆÑ§Ó뽡¿µÑ§Ôº-¿ÎÌâ×éÕÐÊÕ2026¼¶Ê³Æ·/ÉúÎï·½Ïò˶ʿ +3 1ϲ´º8 2026-03-17 5/250 2026-03-17 17:18 by ber´¨cool×Ó
[¿¼²©] 26É격 +4 °Ë6°Ë68 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] 275Çóµ÷¼Á +4 Ì«Ñô»¨ÌìÌ쿪ÐÄ 2026-03-16 4/200 2026-03-17 10:53 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-14 3/150 2026-03-16 16:39 by houyaoxu
[¿¼ÑÐ] ÇóÀÏʦÊÕÁôµ÷¼Á +4 jiang½ª66 2026-03-14 5/250 2026-03-15 20:11 by Winj1e
[¿¼ÑÐ] 26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á +3 ¼ÎÄêÐÂ³Ì 2026-03-15 3/150 2026-03-15 13:58 by ¹þ¹þ¹þ¹þºÙºÙºÙ
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +3 ºôºô£¿~+123456 2026-03-14 3/150 2026-03-14 16:53 by WTUChen
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û