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Desktop
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Using TREXIO as input
Molecular Coordinates
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Jastrow
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QMC Calculation Modes
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Tutorials
01. QP and CHAMP : Ground State Calculation
Basis Sets and Pseudopotentials
Geometry
Hartree-Fock calculation
DFT Calculation
QMC runs (a) Check setup
QMC runs (b) Introduce and optimize Jastrow
QMC runs (c) Diffusion Monte Carlo
02. QP and CHAMP : Excited State Calculation
CIPSI 2-state calculations
Export wave functions to CHAMP
QMC wave function optimizations
CHAMP on GitHub
TREXIO on GitHub
QMCkl on GitHub
Documentation author Ravindra Shinde
Documentation last updated at 2024-01-23 14:23
CHAMP on GitHub
Tutorials
Table of contents
01. QP and CHAMP : Ground State Calculation
02. QP and CHAMP : Excited State Calculation