The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
State-targeted energy projection: A simple and robust approach to orbital relaxation of non-Aufbau self-consistent field solutions
Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …
Large-scale computations in chemistry: a bird's eye view of a vibrant field
1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …
following five meanings in computational chemistry:(1) large size: power-law and …
Linear scaling self-consistent field calculations with millions of atoms in the condensed phase
J VandeVondele, U Borstnik… - Journal of chemical theory …, 2012 - ACS Publications
In this work, the applicability and performance of a linear scaling algorithm is investigated for
three-dimensional condensed phase systems. A simple but robust approach based on the …
three-dimensional condensed phase systems. A simple but robust approach based on the …
A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry
P Echenique, JL Alonso - Molecular Physics, 2007 - Taylor & Francis
We present a review of the fundamental topics of Hartree–Fock theory in quantum chemistry.
From the molecular Hamiltonian, using and discussing the Born–Oppenheimer …
From the molecular Hamiltonian, using and discussing the Born–Oppenheimer …
Density fitting with auxiliary basis sets from Cholesky decompositions
Recent progress in the use of Cholesky decomposition techniques within the density fitting
approximation of two-electron integrals is reviewed with emphasis on the theoretical …
approximation of two-electron integrals is reviewed with emphasis on the theoretical …
[HTML][HTML] A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods
B Helmich-Paris - The Journal of Chemical Physics, 2021 - pubs.aip.org
We present a new implementation of a trust-region augmented Hessian approach (TRAH-
SCF) for restricted and unrestricted Hartree–Fock and Kohn–Sham methods. With TRAH …
SCF) for restricted and unrestricted Hartree–Fock and Kohn–Sham methods. With TRAH …
A convergence study of QM/MM isomerization energies with the selected size of the QM region for peptidic systems
CV Sumowski, C Ochsenfeld - The Journal of Physical Chemistry …, 2009 - ACS Publications
A systematic study of the convergence of QM/MM results with respect to the chosen size of
the QM region is presented for two examples of peptidic systems. For this purpose, we …
the QM region is presented for two examples of peptidic systems. For this purpose, we …
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
It is shown that it is possible to derive the basic eigenvalue equation of adiabatic time-
dependent density functional theory within the Tamm–Dancoff approximation (TD-DFT/TD) …
dependent density functional theory within the Tamm–Dancoff approximation (TD-DFT/TD) …