{"title":"改进了系数标度全相关和多系数相关方法","authors":"Christine M. Tratz, Patton L. Fast, D. Truhlar","doi":"10.1039/A908207G","DOIUrl":null,"url":null,"abstract":"We have re-optimized the coefficients for ten scaling all correlation (SAC) methods, five empirical infinite basis (EIB) methods, and 18 multi-coefficient (MC) correlation methods, including the special cases of multi-coefficient SAC and multi-coefficient Gaussian-2 and Gaussian-3. The new parameterization is based on a training set of 82 atomization energies except for multi-coefficient Gaussian-2, which is restricted to H and the first period (nuclear charge ( 9) and is based on a training set of 52 atomization energies. Each method may be employed with or without including core-correlation effects, which are based on a new set of parameters optimized on a 125-molecule training set. The mean unsigned error in the atomization energies of the 82-molecule set is reduced on average by 20% when the new parameters used here are adopted.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"10 1","pages":"70-79"},"PeriodicalIF":0.0000,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"27","resultStr":"{\"title\":\"Improved coefficients for the scaling all correlation and multi-coefficient correlation methods\",\"authors\":\"Christine M. Tratz, Patton L. Fast, D. Truhlar\",\"doi\":\"10.1039/A908207G\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We have re-optimized the coefficients for ten scaling all correlation (SAC) methods, five empirical infinite basis (EIB) methods, and 18 multi-coefficient (MC) correlation methods, including the special cases of multi-coefficient SAC and multi-coefficient Gaussian-2 and Gaussian-3. The new parameterization is based on a training set of 82 atomization energies except for multi-coefficient Gaussian-2, which is restricted to H and the first period (nuclear charge ( 9) and is based on a training set of 52 atomization energies. Each method may be employed with or without including core-correlation effects, which are based on a new set of parameters optimized on a 125-molecule training set. The mean unsigned error in the atomization energies of the 82-molecule set is reduced on average by 20% when the new parameters used here are adopted.\",\"PeriodicalId\":20106,\"journal\":{\"name\":\"PhysChemComm\",\"volume\":\"10 1\",\"pages\":\"70-79\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1999-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"27\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"PhysChemComm\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1039/A908207G\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"PhysChemComm","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/A908207G","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Improved coefficients for the scaling all correlation and multi-coefficient correlation methods
We have re-optimized the coefficients for ten scaling all correlation (SAC) methods, five empirical infinite basis (EIB) methods, and 18 multi-coefficient (MC) correlation methods, including the special cases of multi-coefficient SAC and multi-coefficient Gaussian-2 and Gaussian-3. The new parameterization is based on a training set of 82 atomization energies except for multi-coefficient Gaussian-2, which is restricted to H and the first period (nuclear charge ( 9) and is based on a training set of 52 atomization energies. Each method may be employed with or without including core-correlation effects, which are based on a new set of parameters optimized on a 125-molecule training set. The mean unsigned error in the atomization energies of the 82-molecule set is reduced on average by 20% when the new parameters used here are adopted.