Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 60551223X | ||
| 003 | CHVBK | ||
| 005 | 20210128100654.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151001xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2813-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2813-z | ||
| 245 | 0 | 0 | |a Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization |h [Elektronische Daten] |c [Ricardo Celeste, Milena Maringolo, Moacyr Comar Jr., Rommel Viana, Amanda Guimarães, Roberto Haiduke, Albérico da Silva] |
| 520 | 3 | |a Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Gaussian basis sets |2 nationallicence | |
| 690 | 7 | |a Generator coordinate method |2 nationallicence | |
| 690 | 7 | |a Polynomial discretization |2 nationallicence | |
| 700 | 1 | |a Celeste |D Ricardo |u Departamento de Química, Centro de Ciências Exatas e de Tecnologia, Universidade Estadual do Centro-Oeste, Guarapuava, PR, Brazil |4 aut | |
| 700 | 1 | |a Maringolo |D Milena |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | |
| 700 | 1 | |a Comar Jr. |D Moacyr |u Laboratório de Bioinformática, Universidade Federal de São João del Rei, Campus Centro-Oeste Dona Lindú, Divinópolis, MG, Brazil |4 aut | |
| 700 | 1 | |a Viana |D Rommel |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | |
| 700 | 1 | |a Guimarães |D Amanda |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | |
| 700 | 1 | |a Haiduke |D Roberto |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | |
| 700 | 1 | |a da Silva |D Albérico |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-7 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2813-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2813-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Celeste |D Ricardo |u Departamento de Química, Centro de Ciências Exatas e de Tecnologia, Universidade Estadual do Centro-Oeste, Guarapuava, PR, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Maringolo |D Milena |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Comar Jr |D Moacyr |u Laboratório de Bioinformática, Universidade Federal de São João del Rei, Campus Centro-Oeste Dona Lindú, Divinópolis, MG, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Viana |D Rommel |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Guimarães |D Amanda |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Haiduke |D Roberto |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a da Silva |D Albérico |u Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-7 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | ||