Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Priscilla Mendes Arruda"'
Autor:
Priscilla Mendes Arruda, Antônio Canal Neto, Fábio Alves dos Santos, Henrique Raulino Coelho da Cruz, Mauro Campos
Publikováno v:
International Journal of Quantum Chemistry. 115:77-83
The Monte Carlo simulated annealing method is adapted to optimize correlated Gaussian-type functions in nonrelativistic molecular environments. Starting from an atom-centered atomic Gaussian basis set, the uncontracted functions are reoptimized in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0610faf2fc9c7772a6aaa5fdcb4dc0c
https://doi.org/10.1002/qua.24752
https://doi.org/10.1002/qua.24752
Publikováno v:
International Journal of Quantum Chemistry. 109:1189-1199
Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a55df002f32e10ea0943bd4b5a01e7a9
https://doi.org/10.1002/qua.21934
https://doi.org/10.1002/qua.21934