S. Adamson, A. Zaitsevskii, Andrei Dement’Ev, N. Stepanov
{"title":"非绝热耦合的多分区QDPT和差分专用CI计算:在LiF系统电荷传递中的应用","authors":"S. Adamson, A. Zaitsevskii, Andrei Dement’Ev, N. Stepanov","doi":"10.1051/JP2:1997132","DOIUrl":null,"url":null,"abstract":"Potential energy and non-adiabatic coupling functions for the two lowest 1 Σ + states of LiF were calculated using the recently proposed perturbative approach, based on the multiple partitioning of the full Hamiltonian, and the difference-dedicated CI method. The results are compared with MRDCI and available full CI data for the same AO basis set. A high accuracy was achieved with a semiempirical perturbative scheme combining the direct calculations at second order with an approximate estimation of higher-order local contributions.","PeriodicalId":14774,"journal":{"name":"Journal De Physique Ii","volume":"20 1","pages":"393-399"},"PeriodicalIF":0.0000,"publicationDate":"1997-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Multi-partitioning QDPT and difference-dedicated CI calculations of non-adiabatic couplings : Application to charge transfer in LiF system\",\"authors\":\"S. Adamson, A. Zaitsevskii, Andrei Dement’Ev, N. Stepanov\",\"doi\":\"10.1051/JP2:1997132\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Potential energy and non-adiabatic coupling functions for the two lowest 1 Σ + states of LiF were calculated using the recently proposed perturbative approach, based on the multiple partitioning of the full Hamiltonian, and the difference-dedicated CI method. The results are compared with MRDCI and available full CI data for the same AO basis set. A high accuracy was achieved with a semiempirical perturbative scheme combining the direct calculations at second order with an approximate estimation of higher-order local contributions.\",\"PeriodicalId\":14774,\"journal\":{\"name\":\"Journal De Physique Ii\",\"volume\":\"20 1\",\"pages\":\"393-399\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1997-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal De Physique Ii\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1051/JP2:1997132\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal De Physique Ii","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1051/JP2:1997132","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Multi-partitioning QDPT and difference-dedicated CI calculations of non-adiabatic couplings : Application to charge transfer in LiF system
Potential energy and non-adiabatic coupling functions for the two lowest 1 Σ + states of LiF were calculated using the recently proposed perturbative approach, based on the multiple partitioning of the full Hamiltonian, and the difference-dedicated CI method. The results are compared with MRDCI and available full CI data for the same AO basis set. A high accuracy was achieved with a semiempirical perturbative scheme combining the direct calculations at second order with an approximate estimation of higher-order local contributions.
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