Q-Chem 5.1 User's Manual : Converging SCF Calculations
PDF) Density matrices approximation for electronic structure calculations
1. The SCF iteration. | Download Scientific Diagram
Q-Chem 4.2 User's Manual
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
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
CP2K: How to use the constrained DFT module
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
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.
PDF) Improved initial guess for minimum energy path calculations
PDF) Spin-Orbit Coupling from a Two-Component Self-Consistent Approach. I. Generalised Hartree-Fock Theory
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
A tiered approach to Monte Carlo sampling with self-consistent field potentials: The Journal of Chemical Physics: Vol 135, No 18
PDF) Starting SCF calculations by superposition of atomic densities | Martyn Guest - Academia.edu
New Methods and Models for Condensed Phase Simulations
QC Intro: Wavefunction Theory
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
Frontiers | Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code | Chemistry
PDF) Q-Chem 3.0: A high-performance quantum chemistry program package for molecular electronic structure calculations CONTRIBUTING AUTHOR LIST | Emil Proynov - Academia.edu
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
PDF) Q-Chem 2.0: a high-performanceab initio electronic structure program package | Christopher J White, MD, MACC, MSCAI - Academia.edu
Variational calculations of excited states via direct optimization of the orbitals in DFT - Faraday Discussions (RSC Publishing) DOI:10.1039/D0FD00064G
