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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

Webinar 14: Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem  - YouTube
Webinar 14: Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem - YouTube

PDF) Density matrices approximation for electronic structure calculations
PDF) Density matrices approximation for electronic structure calculations

PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States

Q-Chem 5.1 User's Manual : Converging SCF Calculations
Q-Chem 5.1 User's Manual : Converging SCF Calculations

Q-Chem 4.2 User's Manual
Q-Chem 4.2 User's Manual

arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020
arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020

CP2K: How to use the constrained DFT module
CP2K: How to use the constrained DFT module

New Methods and Models for Condensed Phase Simulations
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
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

Variational calculations of excited states via direct optimization of the  orbitals in DFT - Faraday Discussions (RSC Publishing)  DOI:10.1039/D0FD00064G
Variational calculations of excited states via direct optimization of the orbitals in DFT - Faraday Discussions (RSC Publishing) DOI:10.1039/D0FD00064G

QChem Manual | Modern Physics | Computational Chemistry
QChem Manual | Modern Physics | Computational Chemistry

PDF) Spin-Orbit Coupling from a Two-Component Self-Consistent Approach. I.  Generalised Hartree-Fock Theory
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
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem

Diagonalization-free initial guess to SCF calculations for large molecules  - ScienceDirect
Diagonalization-free initial guess to SCF calculations for large molecules - ScienceDirect

New Methods and Models for Condensed Phase Simulations
New Methods and Models for Condensed Phase Simulations

PDF) An assessment of initial guesses for self-consistent field  calculations. Superposition of Atomic Potentials: simple yet efficient
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient

PDF) An assessment of initial guesses for self-consistent field  calculations. Superposition of Atomic Potentials: simple yet efficient
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient

Release Log for Q-Chem 5.3 | Q-Chem
Release Log for Q-Chem 5.3 | Q-Chem

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) Q-Chem 3.0: A high-performance quantum chemistry program package for molecular electronic structure calculations CONTRIBUTING AUTHOR LIST | Emil Proynov - Academia.edu