Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Jaime Fernández Rico"'
Autor:
Shridhar R. Gadre, Jaime Fernández Rico, Sachin D. Yeole, David Zorrilla, I. Ema, Rafael López, Anmol Kumar, Guillermo Ramírez
Publikováno v:
Computer Physics Communications. 214:207-215
A new version of the DAMQT package incorporating topological analysis of the molecular electron density and electrostatic potential is reported. Evaluation of electron density, electrostatic potential and their first and second derivatives within DAM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4b2b99a121bddd02e2b7aaf86010af06
https://doi.org/10.1016/j.cpc.2017.01.012
https://doi.org/10.1016/j.cpc.2017.01.012
Publikováno v:
Computer Physics Communications. 192:289-294
DAMQT 2.0 is a new version of the DAMQT package for the analysis of electron density in molecules and the fast computation of the density, density deformations, electrostatic potential and field, and Hellmann–Feynman forces. Algorithms for the part
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3548a696b8a41da288942cb8ac380dee
https://doi.org/10.1016/j.cpc.2015.02.027
https://doi.org/10.1016/j.cpc.2015.02.027
Publikováno v:
International Journal of Quantum Chemistry. 114:1393-1400
A short revision of the main antecedents on the nuclear cusp conditions is followed by a derivation of the general expressions of the conditions which must be accomplished by wave functions and densities. It is stressed that in case of the molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e28bb2923654802a81c61b6f9dcc4d55
https://doi.org/10.1002/qua.24657
https://doi.org/10.1002/qua.24657
Publikováno v:
Journal of Computational Chemistry. 34:1800-1809
The calculation of the electronic structure of large systems is facilitated by the substitution of the two-center distributions by their projections on auxiliary basis sets of one-center functions. An alternative is the partition–expansion method i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::944a8b8343dd82b957b7b58e78f74914
https://doi.org/10.1002/jcc.23306
https://doi.org/10.1002/jcc.23306
Publikováno v:
Theoretical Chemistry Accounts. 128:115-125
It is proved that the evaluation of the Coulomb potential and the calculation of its matrix elements can be carried out in separate steps whose costs formally increase as the square of the number of basis functions. The resulting method for computing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4281b44eedc4d95dfd419062a339b39a
https://doi.org/10.1007/s00214-010-0771-1
https://doi.org/10.1007/s00214-010-0771-1
Publikováno v:
Computer Physics Communications. 180:1654-1660
DAMQT is a package for the analysis of the electron density in molecules and the fast computation of the density, density deformations, electrostatic potential and field, and Hellmann–Feynman forces. The method is based on the partition of the elec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::890d20cdf07b309bf2cab2bd92a84e4e
https://doi.org/10.1016/j.cpc.2009.03.004
https://doi.org/10.1016/j.cpc.2009.03.004
Publikováno v:
International Journal of Quantum Chemistry. 108:25-39
The Gauss transform of Slater-type orbitals is used to express several types of molecular integrals involving these functions in terms of simple auxiliary functions. After reviewing this transform and the way it can be combined with the shift operato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e6efe8a88232b1b359d78ee61cf0e38e
https://doi.org/10.1002/qua.21409
https://doi.org/10.1002/qua.21409
Autor:
I. Ema, Rafael López, Jaime Fernández Rico, Shridhar R. Gadre, Sachin D. Yeole, David Zorrilla, Anmol Kumar, Guillermo Ramírez
Publikováno v:
Journal of computational chemistry. 36(31)
DAMQT-2.1.0 is a new version of DAMQT package which includes topographical analysis of molecular electron density (MED) and molecular electrostatic potential (MESP), such as mapping of critical points (CPs), creating molecular graphs, and atomic basi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35d5409f4885bf9d8326f414ba9d53b9
https://pubmed.ncbi.nlm.nih.gov/26505259
https://pubmed.ncbi.nlm.nih.gov/26505259
Publikováno v:
The Journal of Chemical Physics. 120:540-547
A reinterpretation of the Boyd-Coulson [R. J. Boyd and C. A. Coulson, J. Phys. B 7, 1805 (1974)] definition of the Fermi hole is presented. Through this reinterpretation, which makes no reference to the hypothetical Hartree level, we are able to show
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8253ef6db4498655a6589a1514ad5d6
https://doi.org/10.1063/1.1630024
https://doi.org/10.1063/1.1630024
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 537:27-40
We present a unified study of two-center Coulomb integrals, involving Gaussian, Slater, Bessel and polynomial radial factors combined with Cartesian and spherical angular factors, performed with the shift operators technique. The master formula for t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27ca11c8e29fbd4730ab8051a89c9443
https://doi.org/10.1016/s0166-1280(00)00660-6
https://doi.org/10.1016/s0166-1280(00)00660-6