DiffiQult
DiffiQult
Getting started with DiffiQult
Requirements
Installation
Usage
Molecular system
Tasks
Code Documentation
diffiqult.Task
diffiqult.Molecule
diffiqult.Energy
diffiqult.Optimize
Current features
DiffiQult
Docs
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Current features
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Current features
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RHF calculation.
Integration of “s” and “p”-type orbitals.
Gradients with respect of any parameter of the basis functions and geometry.
BFGS minimization of any parameter of the basis function with BFGS method.