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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

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

QCLAB
QCLAB

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

PDF) Starting SCF calculations by superposition of atomic densities |  Martyn Guest - Academia.edu
PDF) Starting SCF calculations by superposition of atomic densities | Martyn Guest - Academia.edu

1. The SCF iteration. | Download Scientific Diagram
1. The SCF iteration. | Download Scientific Diagram

Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem

PDF) Fast and accurate Coulomb calculation with Gaussian functions
PDF) Fast and accurate Coulomb calculation with Gaussian functions

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

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

Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem
Webinar 42: GPU Computing with Q-Chem and BrianQC | Q-Chem

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

PDF) Q-Chem 2.0: a high-performanceab initio electronic structure program  package | Christopher J White, MD, MACC, MSCAI - Academia.edu
PDF) Q-Chem 2.0: a high-performanceab initio electronic structure program package | Christopher J White, MD, MACC, MSCAI - Academia.edu

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) Improved initial guess for minimum energy path calculations
PDF) Improved initial guess for minimum energy path calculations

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

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

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

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

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

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

QC Intro: Wavefunction Theory
QC Intro: Wavefunction Theory

New Methods and Models for Condensed Phase Simulations
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
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC

Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field 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