Webinar 14: Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem - YouTube
CP2K: How to use the constrained DFT module
PDF) Fast and accurate Coulomb calculation with Gaussian functions
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
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) Q-Chem 2.0: a high-performanceab initio electronic structure program package | Christopher J White, MD, MACC, MSCAI - Academia.edu
arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020
Q-Chem 5.1 User's Manual : Converging SCF Calculations
Variational calculations of excited states via direct optimization of the orbitals in DFT - Faraday Discussions (RSC Publishing) DOI:10.1039/D0FD00064G
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
PDF) Density matrices approximation for electronic structure calculations
PDF) Q-Chem 3.0: A high-performance quantum chemistry program package for molecular electronic structure calculations CONTRIBUTING AUTHOR LIST | Emil Proynov - Academia.edu
PDF) Starting SCF calculations by superposition of atomic densities | Martyn Guest - Academia.edu
1. The SCF iteration. | Download Scientific Diagram
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
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
New Methods and Models for Condensed Phase Simulations
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
Frontiers | Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code | Chemistry
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
New Methods and Models for Condensed Phase Simulations
QC Intro: Wavefunction Theory
QCLAB
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
