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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
PDF) Density matrices approximation for electronic structure calculations
PDF) σ-SCF: A Direct Energy-targeting Method To Mean-field Excited States
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
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
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
Diagonalization-free initial guess to SCF calculations for large molecules - ScienceDirect
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
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