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
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
Parallelization of SCF calculations within Q-Chem | Request PDF
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
New Methods and Models for Condensed Phase Simulations
Diagonalization-free initial guess to SCF calculations for large molecules - ScienceDirect
New Methods and Models for Condensed Phase Simulations
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
PDF) Q-Chem 2.0: a high-performanceab initio electronic structure program package | Christopher J White, MD, MACC, MSCAI - Academia.edu
QCLAB
QChem Manual | Modern Physics | Computational Chemistry
PDF) Density matrices approximation for electronic structure calculations
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.
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
New Methods and Models for Condensed Phase Simulations
Variational calculations of excited states via direct optimization of the orbitals in DFT - Faraday Discussions (RSC Publishing) DOI:10.1039/D0FD00064G
PDF) Spin-Orbit Coupling from a Two-Component Self-Consistent Approach. I. Generalised Hartree-Fock Theory
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
QC Intro: Wavefunction Theory
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 : Converging SCF Calculations
