PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
New Methods and Models for Condensed Phase Simulations
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
Variational calculations of excited states via direct optimization of the orbitals in DFT - Faraday Discussions (RSC Publishing) DOI:10.1039/D0FD00064G
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
PDF) Improved initial guess for minimum energy path calculations
New Methods and Models for Condensed Phase Simulations
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
Parallelization of SCF calculations within Q-Chem | Request PDF
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
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) Q-Chem 3.0: A high-performance quantum chemistry program package for molecular electronic structure calculations CONTRIBUTING AUTHOR LIST | Emil Proynov - Academia.edu
QChem Manual | Modern Physics | Computational Chemistry
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
Frontiers | Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code | Chemistry
New Methods and Models for Condensed Phase Simulations
A tiered approach to Monte Carlo sampling with self-consistent field potentials: The Journal of Chemical Physics: Vol 135, No 18
QChem Manual | Modern Physics | Computational Chemistry
QCLAB
Q-Chem 5.1 User's Manual : Converging SCF Calculations
Diagonalization-free initial guess to SCF calculations for large molecules - ScienceDirect
