1. The SCF iteration. | Download Scientific Diagram
New Methods and Models for Condensed Phase Simulations
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
Release Log for Q-Chem 5.3 | Q-Chem
QChem Manual | Modern Physics | Computational Chemistry
CP2K: How to use the constrained DFT module
arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
A tiered approach to Monte Carlo sampling with self-consistent field potentials: The Journal of Chemical Physics: Vol 135, No 18
Webinar 14: Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem - YouTube
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
Frontiers | Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code | Chemistry
Q-Chem 5.1 User's Manual : Converging SCF Calculations
New Methods and Models for Condensed Phase Simulations
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
Diagonalization-free initial guess to SCF calculations for large molecules - ScienceDirect
New Methods and Models for Condensed Phase Simulations
PDF) Improved initial guess for minimum energy path calculations
QC Intro: Wavefunction Theory
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
PDF) Q-Chem 3.0: A high-performance quantum chemistry program package for molecular electronic structure calculations CONTRIBUTING AUTHOR LIST | Emil Proynov - Academia.edu
