QC Intro: Wavefunction Theory
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
CP2K: How to use the constrained DFT module
New Methods and Models for Condensed Phase Simulations
Webinar 14: Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem - YouTube
Q-Chem 4.2 User's Manual
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
PDF) Density matrices approximation for electronic structure calculations
Variational calculations of excited states via direct optimization of the orbitals in DFT - Faraday Discussions (RSC Publishing) DOI:10.1039/D0FD00064G
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
Q-Chem 5.1 User's Manual : Converging SCF Calculations
QCLAB
New Methods and Models for Condensed Phase Simulations
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) 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
PDF) Improved initial guess for minimum energy path calculations
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
arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
PDF) Q-Chem 3.0: A high-performance quantum chemistry program package for molecular electronic structure calculations CONTRIBUTING AUTHOR LIST | Emil Proynov - Academia.edu
New Methods and Models for Condensed Phase Simulations
