PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
1. The SCF iteration. | Download Scientific Diagram
A tiered approach to Monte Carlo sampling with self-consistent field potentials: The Journal of Chemical Physics: Vol 135, No 18
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
New Methods and Models for Condensed Phase Simulations
QCLAB
Q-Chem 5.1 User's Manual : Converging SCF Calculations
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
Frontiers | Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code | Chemistry
PDF) Density matrices approximation for electronic structure calculations
PDF) Improved initial guess for minimum energy path calculations
Parallelization of SCF calculations within Q-Chem | Request PDF
An analysis of SCF and geometry convergence for diatomic molecules – topic of research paper in Chemical sciences. Download scholarly article PDF and read for free on CyberLeninka open science hub.
arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020
CP2K: How to use the constrained DFT module
QChem Manual | Modern Physics | Computational Chemistry
Q-Chem 4.2 User's Manual
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
New Methods and Models for Condensed Phase Simulations
QC Intro: Wavefunction Theory
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
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
PDF) Fast and accurate Coulomb calculation with Gaussian functions
PDF) Starting SCF calculations by superposition of atomic densities | Martyn Guest - Academia.edu
