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PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
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
PDF) An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
arXiv:2002.05631v1 [physics.chem-ph] 13 Feb 2020
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
Webinar 14: Beyond Critical Points: Ab Initio Dynamics & Sampling in Q-Chem - YouTube
Parallelization of SCF calculations within Q-Chem | Request PDF
A tiered approach to Monte Carlo sampling with self-consistent field potentials: The Journal of Chemical Physics: Vol 135, No 18
CP2K: How to use the constrained DFT module
Frontiers | Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code | Chemistry
PDF) Improved initial guess for minimum energy path calculations
An analysis of SCF and geometry convergence for diatomic molecules – topic of research paper in Chemical sciences. Download scholarly article PDF and read for free on CyberLeninka open science hub.
PDF) Fast and accurate Coulomb calculation with Gaussian functions
New Methods and Models for Condensed Phase Simulations
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC
Q-Chem 4.2 User's Manual
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
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
