On polarization functions for Gaussian basis sets
| Autor: | Amanda R. Guimarães, Ana C. M. Tello, Francisco das Chagas Alves Lima, Albérico B. F. da Silva, Júlia M. A. Alves, Elson Longo, Milena Palhares Maringolo |
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| Rok vydání: | 2020 |
| Předmět: |
Physics
010304 chemical physics Gaussian basis set Gaussian Organic Chemistry 010402 general chemistry Polarization (waves) 01 natural sciences Catalysis 0104 chemical sciences Computer Science Applications Inorganic Chemistry symbols.namesake Computational Theory and Mathematics 0103 physical sciences MOLÉCULA symbols Exponent Statistical physics Physical and Theoretical Chemistry Basis set |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-020-04538-7 |
| Popis: | In this work, we introduce a technique to choose polarization functions directly from the primitive set of Gaussian exponent without the necessity to optimize or even reoptimized them. For this purpose, initially, we employed Gaussian basis sets generated by using the Polynomial Generator Coordinate Hartree-Fock (PGCHF) method, and later we extended our technique to the cc-pVQZ and pc-3 Gaussian basis sets in order to show how our technique works and how good it is. Using the new polarized basis sets, from our technique, total electronic energies, equilibrium geometries, and vibrational frequencies were calculated for a set of molecules containing atoms from H(Z = 1) to Ba(Z = 56). The technique presented here can be used with any Gaussian basis set flexible (large) enough and also can be used to choose Gaussian basis set exponents from one basis set to another as polarization functions. |
| Databáze: | OpenAIRE |
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