Search Results - "Ema, Ignacio"

Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer by Ema, Ignacio, Ramírez, Guillermo, López, Rafael, García de la Vega, José Manuel

“…A new approach for basis set generation is reported and tested in helium atom and dimer. The basis sets thus computed, named sigma, range from DZ to 5Z and…”
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Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets by Pathak, Shivesh, López, Ignacio Ema, Lee, Alex J, Bricker, William P, Fernández, Rafael López, Lehtola, Susi, Rackers, Joshua A

“…J. Chem. Phys. 158, 014104 (2023) The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient…”
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Searching conformational analysis of Asp residues through theoretical 3 J vicinal coupling constants and Karplus equations by Botella, María, Ema, Ignacio, San Fabián, Jesús, García de la Vega, Jose Manuel

“…Abstract The dependence of the vicinal spin–spin coupling constants on the torsion side chain angle χ 1 through the Karplus equations is considered for the…”
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DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems by Kumar, Anmol, López, Rafael, Martínez, Frank, Ramírez, Guillermo, Ema, Ignacio, Zorrilla, David, Yeole, Sachin D., Gadre, Shridhar R.

“…A new version of the DAMQT package specially developed for large systems is reported. The graphical part has been entirely redesigned, using new OpenGL…”
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Topology of molecular electron density and electrostatic potential with DAMQT by López, Rafael, Rico, Jaime Fernández, Ramírez, Guillermo, Ema, Ignacio, Zorrilla, David, Kumar, Anmol, Yeole, Sachin D., Gadre, Shridhar R.

“…A new version of the DAMQT package incorporating topological analysis of the molecular electron density and electrostatic potential is reported. Evaluation of…”
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The Challenge of ab Initio Calculations in Small Neon Clusters by Ema, Ignacio, Ramírez, Guillermo, López, Rafael, San Fabián, Jesús, García de la Vega, José M.

“…Weakly bound neon dimer, trimer and tetramers are studied at HF and CCSD(T) levels using Dunning, ANO and SIGMA‐s basis sets. Their ground‐state binding…”
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DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules by Kumar, Anmol, Yeole, Sachin D., Gadre, Shridhar R., López, Rafael, Rico, Jaime F., Ramírez, Guillermo, Ema, Ignacio, Zorrilla, David

“…DAMQT‐2.1.0 is a new version of DAMQT package which includes topographical analysis of molecular electron density (MED) and molecular electrostatic potential…”
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Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation by San Fabián, Jesús, Ema, Ignacio, Omar, Salama, García de la Vega, Jose Manuel

“…Theoretical relationships between the vicinal spin-spin coupling constants (SSCCs) and the χ torsion angles have been studied to predict the conformations of…”
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Searching conformational analysis of Asp residues through theoretical 3J vicinal coupling constants and Karplus equations by Botella, María, Ema, Ignacio, San Fabián, Jesús, García de la Vega, Jose Manuel

“…The dependence of the vicinal spin–spin coupling constants on the torsion side chain angle χ1 through the Karplus equations is considered for the study of the…”
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DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules by López, Rafael, Rico, Jaime Fernández, Ramírez, Guillermo, Ema, Ignacio, Zorrilla, David

“…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…”
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Repulsion integrals involving Slater-type functions and Yukawa potential by Rico, Jaime Fernández, López, Rafael, Ramírez, Guillermo, Ema, Ignacio

“…In range-separated functionals using basis sets of exponential functions, the Yukawa potential appears as the natural choice for the attenuated…”
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Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets by Fernández Rico, Jaime, López, Rafael, Ema, Ignacio, Ramírez, Guillermo

“…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…”
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Improved partition-expansion of two-center distributions involving slater functions by López, Rafael, Ramírez, Guillermo, Ema, Ignacio, Rico, Jaime Fernández

“…The calculation of the electronic structure of large systems is facilitated by the substitution of the two‐center distributions by their projections on…”
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Translation of real solid spherical harmonics by Rico, Jaime Fernández, López, Rafael, Ema, Ignacio, Ramírez, Guillermo

“…General formulae for the translation of both regular and irregular real solid harmonics are derived from the addition theorems of complex harmonics. The…”
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Efficient Evaluation of Molecular Electrostatic Potential in Large Systems by Lopez, Rafael, Martinez, Frank, Ema, Ignacio, Garcia de la Vega, Jose Manuel, Ramirez, Guillermo

“…An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo)…”
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Multipole moments from the partition–expansion method by López, Rafael, Ramírez, Guillermo, Fernández, Julio, Ema, Ignacio, Rico, Jaime Fernández

“…Analytical expressions for the atomic multipole moments defined from the partition–expansion method are reported for both Gaussian and Slater basis sets. In…”
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A note on atomic density by Ramírez, Guillermo, López, Rafael, Ema, Ignacio, Fernández Rico, Jaime

“…In atomic systems, electron density has a simple finite expansion in spherical harmonics times radial factors. The difficulties in the calculation of some…”
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DAMQT: A package for the analysis of electron density in molecules by López, Rafael, Rico, Jaime Fernández, Ramírez, Guillermo, Ema, Ignacio, Zorrilla, David

“…DAMQT is a package for the analysis of the electron density in molecules and the fast computation of the density, density deformations, electrostatic potential…”
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Direct calculation of the Coulomb matrix: Slater-type orbitals by Ema, Ignacio, López, Rafael, Ramírez, Guillermo, Rico, Jaime Fernández

“…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…”
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Additivity and transferability of exchange energy by Rico, Jaime Fernández, López, Rafael, Ema, Ignacio, Ramírez, Guillermo

“…Exchange energy of molecules at equilibrium geometries is shown to be highly independent of the basis set and nearly equal to the sum of the exchange energies…”
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