A self-consistent formalism is proposed for the two-center electron repulsion integrals in the NDDO approximation, based on their expansion in terms of multipole-multipole interactions and free from adjustable parameters
Based on a general discussion of orthogonalization effects, two new one-electron orthogonalization c...
Abstract: Molecular quantum mechanics relates molecular properties to the motion and interactions of...
Semiempirical quantum-mechanical calculations within familiar reductive schemes (EHT and CNDO) are p...
A self-consistent formalism is proposed for the two-center electron repulsion integrals in the NDDO ...
Possible refinements of semiempirical methods include the use of larger basis sets and of correlated...
The point charge model for calculating the two-center two-electron integrals in MNDO and related met...
Many modern semiempirical molecular orbital models are built on the neglect of diatomic differential...
Different approximations for the two-centre integrals in semi-empirical molecular orbital (m.o.) the...
The definiteness of the Mulliken and Dirac electron repulsion integral (ERI) matrices is examined fo...
Author Institution: Deparment of Chemistry, The ohio State UniversitySymmetry coupling coefficients,...
Modeling of interactions between molecules is investigated by theoretical means within the NEMO mode...
A semiempirical treatment of electrostatic potentials and partial charges is presented. These are th...
The basic approximations of the MNDO (modified neglect of diatomic overlap) method are described inc...
A numerical method to calculate the four-center electron-repulsion integrals for strictly localized ...
An approach to the evaluation of the two-electron repulsion integrals exactly in sine finite basis r...
Based on a general discussion of orthogonalization effects, two new one-electron orthogonalization c...
Abstract: Molecular quantum mechanics relates molecular properties to the motion and interactions of...
Semiempirical quantum-mechanical calculations within familiar reductive schemes (EHT and CNDO) are p...
A self-consistent formalism is proposed for the two-center electron repulsion integrals in the NDDO ...
Possible refinements of semiempirical methods include the use of larger basis sets and of correlated...
The point charge model for calculating the two-center two-electron integrals in MNDO and related met...
Many modern semiempirical molecular orbital models are built on the neglect of diatomic differential...
Different approximations for the two-centre integrals in semi-empirical molecular orbital (m.o.) the...
The definiteness of the Mulliken and Dirac electron repulsion integral (ERI) matrices is examined fo...
Author Institution: Deparment of Chemistry, The ohio State UniversitySymmetry coupling coefficients,...
Modeling of interactions between molecules is investigated by theoretical means within the NEMO mode...
A semiempirical treatment of electrostatic potentials and partial charges is presented. These are th...
The basic approximations of the MNDO (modified neglect of diatomic overlap) method are described inc...
A numerical method to calculate the four-center electron-repulsion integrals for strictly localized ...
An approach to the evaluation of the two-electron repulsion integrals exactly in sine finite basis r...
Based on a general discussion of orthogonalization effects, two new one-electron orthogonalization c...
Abstract: Molecular quantum mechanics relates molecular properties to the motion and interactions of...
Semiempirical quantum-mechanical calculations within familiar reductive schemes (EHT and CNDO) are p...
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