²é¿´: 747  |  »Ø¸´: 2

ilxmc

гæ (СÓÐÃûÆø)


[½»Á÷] Çó·ÖÎö¼ÆËãʧ°ÜÔ­Òò£¡

ÊÇÕâÑùµÄ£¬ÎÒдÁËÒ»¸ö¼ÆËãԾǨż¼«¾ØµÄ³ÌÐò£¬µ«ÊÇ·¢ÏÖµ¥Öؼ¤·¢Ì¬»òÕßÈýÖØ¼¤·¢Ì¬Ö®¼äµÄԾǨż¼«¾Ø¶¼ÓÐÊý¾ÝÊä³ö£¬µ«ÊÇΨ¶À»ù̬£¨µ¥ÖØÌ¬£©ºÍµÚÒ»¸öµ¥Öؼ¤·¢Ì¬Ö®¼äµÄԾǨż¼«¾ØÃ»ÓÐÊý¾ÝÊä³ö¡£Êä³öÎļþÀï±ßÓÐÒ»¾ä
Coulomb and exchange operators available. No transformation done.
ÕâÊÇʲôÒâË¼ÄØ£¬´ó¼ÒÄܲ»ÄܰïÎÒ·ÖÎöÒ»ÏÂÕâÊÇʲôԭÒòÄØ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
ilxmc(½ð±Ò+1): лл²ÎÓë
ÊDz»ÊÇת»»¾ØÕóÄÇÀï³ö´íÀ²£¿
2Â¥2012-03-29 21:10:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ilxmc

гæ (СÓÐÃûÆø)


ÒýÓûØÌû:
2Â¥: Originally posted by gmy1990 at 2012-03-29 21:10:58:
ÊDz»ÊÇת»»¾ØÕóÄÇÀï³ö´íÀ²£¿

µÈÁËÒ»ÌìÖÕÓÚÓÐÈ˸øÎһظ´ÁË£¬ÏÈллÄãÁË
ÎҵijÌÐòÊÇÕâÑùµÄ
È»ºóÈç¹û¸Ä³É±ðµÄ¼¤·¢Ì¬µÄwf¾ÍÄÜÓÐԾǨż¼«¾ØµÄÊä³ö
¿ÉÊÇÎÒÕâ¸öwf£¬14,1ÊÇ»ù̬µÄ
½á¹ûÀï¾ÍûÓÐԾǨż¼«¾ØµÄÖµÊä³ö
Äã°ïÎÒ¿´¿´¿ÉÒÔ²»
***,N2
  r=2.7
  geometry={N1;N2,N1,r}
  basis={spdf,N,aug-cc-pvqz}
  
  
{ hf}
   
  
{ casscf
  wf,14,1;
  wf,14,6;
  }
  
  
  
  
  {mrci
  wf,14,1;
save,7000.2}
  
  
   {mrci
  wf,14,6;
save,7001.2}


  
  text, transition moments
  {ci;trans,7000.2,7001.2;}
3Â¥2012-03-29 21:35:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ilxmc µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +3 min3 2026-03-24 3/150 2026-03-25 11:57 by userper
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 4/200 2026-03-25 10:37 by barlinike
[¿¼ÑÐ] 286Çóµ÷¼Á +11 Faune 2026-03-21 11/550 2026-03-25 10:11 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] 340Çóµ÷¼Á +5 »°Ã·ÌÇ111 2026-03-24 5/250 2026-03-25 06:53 by ilovexiaobin
[¿¼ÑÐ] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-24 5/250 2026-03-24 15:46 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 305·ÖÇóµ÷¼Á£¨Ê³Æ·¹¤³Ì£© +5 Sxy112 2026-03-21 7/350 2026-03-24 12:27 by 544594351
[¿¼ÑÐ] 276Çóµ÷¼Á¡£ÓаëÄêµç³ØºÍ°ëÄê¸ß·Ö×Óʵϰ¾­Àú +9 ²ÄÁÏѧ257Çóµ÷¼Á 2026-03-23 10/500 2026-03-24 07:36 by wangy0907
[¿¼ÑÐ] 335Çóµ÷¼Á +4 yuyuÓî 2026-03-23 5/250 2026-03-23 23:49 by Txy@872106
[¿¼ÑÐ] Çóµ÷¼Á +7 Ê®Èý¼ÓÓÍ 2026-03-21 7/350 2026-03-23 23:48 by ÈÈÇéɳĮ
[¿¼ÑÐ] 323Çóµ÷¼Á +6 ÍÝСͰ 2026-03-18 6/300 2026-03-23 00:29 by king123£¡
[¿¼ÑÐ] ʯºÓ×Ó´óѧ£¨211¡¢Ë«Ò»Á÷£©Ë¶²©Ñо¿Éú³¤ÆÚÕÐÉú¹«¸æ +3 Àî×ÓÄ¿ 2026-03-22 3/150 2026-03-22 21:01 by ÔõôÊÍ»³
[¿¼ÑÐ] Çóµ÷¼Á +7 Auroracx 2026-03-22 7/350 2026-03-22 12:38 by ËØÑÕÇã³Ç1988
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤306 +4 z1z2z3879 2026-03-21 4/200 2026-03-21 23:44 by ms629
[¿¼ÑÐ] ²ÄÁÏ 271Çóµ÷¼Á +5 Õ¹ÐÅÔÃ_ 2026-03-21 5/250 2026-03-21 17:29 by ѧԱ8dgXkO
[¿¼ÑÐ] 296Çóµ÷¼Á +4 www_q 2026-03-20 4/200 2026-03-21 17:26 by ѧԱ8dgXkO
[¿¼ÑÐ] Çóµ÷¼Á +6 Mqqqqqq 2026-03-19 6/300 2026-03-21 08:04 by JourneyLucky
[¿¼ÑÐ] Äϲý´óѧ²ÄÁÏר˶311·ÖÇóµ÷¼Á +6 77chaselx 2026-03-20 6/300 2026-03-21 07:24 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁϹ¤³Ìר˶330·ÖÇóµ÷¼Á +8 С²Ä»¯±¾¿Æ 2026-03-18 8/400 2026-03-20 23:16 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏѧ˶297ÒѹýËÄÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-03-19 11/550 2026-03-20 21:30 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»Í¨ ר˶ ²ÄÁÏ355 ±¾¿ÆË«·Ç Çóµ÷¼Á +5 Î÷ÄϽ»Í¨×¨²Ä355 2026-03-19 5/250 2026-03-20 21:10 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û