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ËùνMC(multi configuration£¬ÕâÀïµÄconfigurationÖ¸µç×ӵIJ»ÊÇ·Ö×ÓµÄ)£¬ ÊÇÒªÔÚCI¿ò¼ÜÏ´¦ÀíÎÊÌâ¡£µ«ÊÇFull CIÓÖÌ«·ÑʱÁË£¬Ôõô°ìÄØ£¿ ÓÚÊÇ£¬»®¶¨Ò»¸ö×ӿռ䣬¼´model space£¬Õâ¸öspaceÀï±ß£¬¹ìµÀÓÖ·ÖÈýÖÖ£º frozen orbital£¬ËüÃǵijõʼ²Â²âÑ¡¶¨Ö®ºó£¬¾Í²»±ä»¯ÁË¡£Ï൱ÓÚÒ»Åú¹ÛÖÚ¡£ inactive orbital£¬ËüÃǵijõʼ²Â²âÑ¡¶¨Ö®ºó£¬»¹ÒªÓñä·Ö·¨ÓÅ»¯×éºÏϵÊý¡£ µ«ÊÇËüÃÇʼÖÕ˫ռ¾Ý£¬²»²ÎÓ뼤·¢¡£ active orbital£¬ÕâЩ¹ìµÀ¸ù¾ÝCIµÄ˼Ï룬¼ÆËã¸÷ÖÖ²»Í¬µÄ¼¤·¢ £¨¾ÍÊÇ¿¼ÂǺܶà¸öSlaterÐÐÁÐʽ£©¡£µ«ÊÇ£¬ ʵ¼Ê¼ÆËãµÄʱºò£¬²¢·ÇËùÓеÄ×éºÏ¶¼¿¼ÂÇ¡£¸ù¾ÝÌåϵµÄÌØµã£¬ Ö»¼ÆË㼸ÖÖ×éºÏ¡£±ÈÈ磬 ----- ----- --|-- ----- --|-- ----- --|-- ----- ----- Ò»¸öµç×Ó£¬3¸ö¹ìµÀµÄ»îÐԿռ䣬ֻ¼ÆËãǰÁ½¸ö¡£ CASÊÇÒ»ÖÖMC¡£Õâʱ²»ÉèÖÃfrozen orbital£¬ËùÓеÄorbital¶¼²ÎÓëÓÅ»¯¡£ µ«ÊÇ»®³öÒ»´ó¿é×÷Ϊinactive space¡£ÁôÒ»²¿·Ö×öΪactive space¡£¶ø active spaceÖеĹìµÀ£¬×öFull CI£¬¼´¿¼ÂÇËùÓеÄ×éºÏ¡£ ±ÈÈçÉÏͼÈý¸öconfiguration¶¼»á¿¼Âǵ½¡£ =================================================== ConfigurationÑϸñ¶¨Ò壺 A configuration (CSF, i.e. Configuration State Function) is a linear combination of determinants which is an eigenfunction of the operators: Sˆ2 and Sˆz, and belongs to the proper irreducible representation of the symmetry group of the Hamiltonian. We say that this is a linear combination of the (spatial and spin) symmetry adapted determinants. Sometimes we refer to the spin-adapted configurations which are eigenfunctions only of the Sˆ2 and Sˆz operators. =================================================== MCµÄÎÊÌ⣺Intruder states There is another trouble known as intruder states, i.e. states which are of unexpectedly low energy. How can these states appear? Firstly, the CI states known as ¡°front door intruders¡± appear, if some important (low-energy) configurations were for some reason not included into the model space. Secondly, we may have the ¡°back door intruder¡± states. When the energy gaps between the model space and the other configurations are too small (quasi-degeneracy), some CI states became low energy states (enter the model space energy zone) even if they are not composed of the model space configurations. Ëùν¡°Ç°ÃÅÇý»¢£¬ºóÃŽøÀÇ¡±£¬¹þ¹þ =================================================== Á½ÖÖ¹ØÁª£ºstatic & dynamical correlation Dynamical correlation, i.e. correlation of electronic motion. Certain determinants (or, in other words: configurations) absolutely need to be present (¡°static correlation¡±) in the correct wave function =================================================== ²Î¿¼ÎÄÏ×£º IDEAS OF QUANTUM CHEMISTRY LUCJAN PIELA Department of Chemistry University of Warsaw Warsaw, Poland Elsiver, 2007 Ŀǰ£¬±±Ê¦´óµÄ·½Î¬º£ÀÏʦÊÇÕâ·½ÃæµÄר¼Ò£¬ ËûÃÇ×éÓÃCASSCF·½·¨¼ÆËã¹ý´óÁ¿Ìåϵ£¬ÉõÖÁÓÃQM/MMµÄ·½·¨Ñо¿ÁËÉúÎï´ó·Ö×Ó¡£ [ Last edited by zeoliters on 2010-1-5 at 15:47 ] |
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