Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
QC Intro: Wavefunction Theory
New Methods and Models for Condensed Phase Simulations
QChem Manual | Modern Physics | Computational Chemistry
PDF) Density matrices approximation for electronic structure calculations
PDF) Improved initial guess for minimum energy path calculations
Parallelization of SCF calculations within Q-Chem | Request PDF
1. The SCF iteration. | Download Scientific Diagram
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
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
New Methods and Models for Condensed Phase Simulations
arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
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) Starting SCF calculations by superposition of atomic densities | Martyn Guest - Academia.edu
Webinar 14: Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem - YouTube
Frontiers | Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code | Chemistry
PDF) Spin-Orbit Coupling from a Two-Component Self-Consistent Approach. I. Generalised Hartree-Fock Theory
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
QChem Manual | Modern Physics | Computational Chemistry
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
Variational calculations of excited states via direct optimization of the orbitals in DFT - Faraday Discussions (RSC Publishing) DOI:10.1039/D0FD00064G
