²é¿´: 1440  |  »Ø¸´: 4

sevenci5460

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] MRCI ÈçºÎÖ¸¶¨²Î¿¼Ì¬£¿ ÒÑÓÐ1È˲ÎÓë

¼ÆËãÊÆÄÜÃæÊ±ºò£¬ÊäÈëÈçÏ£º
......
{multi;occ,9,2;closed,2;pspace,2d0;config,csf;
wf,15,1,1;state,6;
maxiter,35,600;
natorb,2140.2;}
ecas1=energy(1)
ecas2=energy(2)
ecas3=energy(3)
ecas4=energy(4)
ecas5=energy(5)
ecas6=energy(6)

{mrci;occ,9,2;closed,2;wf,15,1,1;state,4;maxiter,400,1200;}
......
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª

²¿·Ö½á¹ûÎļþÈçÏ£º

********************************************************************************************************************
SETTING ECAS1          =      -109.62135417  HARTREE
SETTING ECAS2          =      -109.37561668  HARTREE
SETTING ECAS3          =      -109.33520972  HARTREE
SETTING ECAS4          =      -109.31983119  HARTREE
SETTING ECAS5          =      -109.28870659  HARTREE
SETTING ECAS6          =      -109.25822546  HARTREE

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987
......
Reference wavefunction optimized for reference space (refopt=1)

State     Reference Energy
   1        -109.62135417
   2        -109.37561668
   3        -109.31983119
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª
¿ÉÒÔ¿´³öÀ´£¬¼ÆËãMRCIʱѡȡµÄreference energy ²¢·ÇCASSCFËã³öÀ´µÄǰÈý¸ö̬µÄÄÜÁ¿£¬¶øÊǵÚ1,2,4¸ö£¬µ¼ÖÂMRCI½á¹ûÓÐÎó£¬
ÇëÎÊ ÈçºÎÖ¸¶¨ÏàÓ¦µÄ²Î¿¼Ì¬ÄÜÁ¿ÄØ£¿
ÓÃrefstate£¿£¬²»Öª¾ßÌåÔõôд£¬Çó½Ì£¡
»Ø¸´´ËÂ¥
×öÒ»¸öºÍ×Ô¼ºÈüÅܵÄÈË
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï
gkf¸ß: ½ð±Ò+2 2014-02-27 21:43:33
Äã²»ÊÇдÁËstate,4;Âð£¿Ôõô»áÖ»ÓÐ3¸ö̬£¿
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
2Â¥2014-02-27 20:59:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sevenci5460

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by beefly at 2014-02-27 20:59:20
Äã²»ÊÇдÁËstate,4;Âð£¿Ôõô»áÖ»ÓÐ3¸ö̬£¿

²»ºÃÒâ˼£¬Ó¦¸ÃÊÇ state£¬3£¬ÄÇÊÇÎÒºóÀ´¸Ä³Éstate£¬4µÄʱºò£¬¾ÍÄÜËã¶ÔÁË£¬¿ÉÊÇÕâÑù¼ÆËãʱ¼ä»á³¤Ò»µã
×öÒ»¸öºÍ×Ô¼ºÈüÅܵÄÈË
3Â¥2014-02-28 14:24:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
sevenci5460: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2014-02-28 20:46:17
gmy1990: ½ð±Ò+2 2014-03-04 05:55:47
{ci;....
option,nstati=6;
wf,....;state,3;}
ÕâÑù¾Í²»»á³öÏÖ¶ªÊ§Ä³¸ö̬µÄÎÊÌâÁË

Èç¹û²»¹ØÐÄԾǨż¼«¾Ø£¬µÚ¶þÐпÉÒԸijÉoption,ITRDM=-1,nstati=6;£¬¼ÆË㻹ÄÜÔÙ¿ìÒ»µã
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
4Â¥2014-02-28 15:43:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sevenci5460

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by beefly at 2014-02-28 15:43:28
{ci;....
option,nstati=6;
wf,....;state,3;}
ÕâÑù¾Í²»»á³öÏÖ¶ªÊ§Ä³¸ö̬µÄÎÊÌâÁË

Èç¹û²»¹ØÐÄԾǨż¼«¾Ø£¬µÚ¶þÐпÉÒԸijÉoption,ITRDM=-1,nstati=6;£¬¼ÆË㻹ÄÜÔÙ¿ìÒ»µã

лл£¡ ¶÷ ÕâÑù¾Í¶ÔÁË£¡
×öÒ»¸öºÍ×Ô¼ºÈüÅܵÄÈË
5Â¥2014-02-28 20:46:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ sevenci5460 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +7 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 8/400 2026-08-26 10:50 by cmrandy
[»ù½ðÉêÇë] ϵͳ²é²»µ½ +3 ¶­°Ëǧ 2026-08-26 3/150 2026-08-26 10:38 by dly19880520
[»ù½ðÉêÇë] Ôõô¿´Çà»ùÖÐÁËûÓа¡ +3 Ò¶¾Å΢ 2026-08-26 3/150 2026-08-26 10:38 by LemmonTr
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ³öÀ´ÁË +8 trojank 2026-08-26 8/400 2026-08-26 09:00 by gxc
[»ù½ðÉêÇë] Å£À´£¡Ã×À´£¡ÃæÀ´£¡ +8 beefly 2026-08-26 8/400 2026-08-26 08:37 by xuzhipiao
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+24 ľˮ˼¶¹ 2026-08-25 27/1350 2026-08-26 08:26 by yanchen918
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +21 ÑòÑü°å 2026-08-21 24/1200 2026-08-26 07:20 by finnigan
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ÓÐûÓдóÉñ°ïÎÒ¿´¿´»ù½ð´úÂë 28+4 1234567wang 2026-08-24 10/500 2026-08-25 19:15 by lfy8008
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 19/950 2026-08-25 17:57 by chick875
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 22/1100 2026-08-25 15:36 by ҽѧÀÏÄк¢
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»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] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û