Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
QChem Manual | Modern Physics | Computational Chemistry
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation: The Journal of Chemical Physics: Vol 145, No
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
Release Log for Q-Chem 5.3 | Q-Chem
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Keywords by Alpha — PSI4 [beta3] documentation
Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory – arXiv Vanity
QChem Manual | Modern Physics | Computational Chemistry
Starting SCF calculations by superposition of atomic densities - Van Lenthe - 2006 - Journal of Computational Chemistry - Wiley Online Library
PDF) Q-Chem 3.0: A high-performance quantum chemistry program package for molecular electronic structure calculations CONTRIBUTING AUTHOR LIST | Emil Proynov - Academia.edu
Q-Chem 4.3 User's Manual : Dual-Basis Self-Consistent Field Calculations
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Q-Chem 5.1 User's Manual : Converging SCF Calculations
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
New Methods and Models for Condensed Phase Simulations
QChem Manual | Modern Physics | Computational Chemistry
Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package
PDF) Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method
Understanding the many-body expansion for large systems. I. Precision considerations: The Journal of Chemical Physics: Vol 141, No 1
PDF) Fast and accurate Coulomb calculation with Gaussian functions
Q-Chem 5.1 User's Manual : Theoretical Background
