| Full text | |
| Author(s): |
Maringolo, Milena Palhares
;
Mora Tello, Ana Cristina
;
Guimaraes, Amanda Ribeiro
;
Aragon Alves, Julia Maria
;
Alves Lima, Francisco das Chagas
;
Longo, Elson
;
Ferreira da Silva, Alberico Borges
Total Authors: 7
|
| Document type: | Journal article |
| Source: | Journal of Molecular Modeling; v. 26, n. 10, p. 7-pg., 2020-09-30. |
| Abstract | |
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. (AU) | |
| FAPESP's process: | 13/07375-0 - CeMEAI - Center for Mathematical Sciences Applied to Industry |
| Grantee: | Francisco Louzada Neto |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |