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Basis-Set-Free Quantum Chemistry

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Geometry optimization with FrayedEnds and geomeTRIC

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This tutorial is about optimizing molecular geometries using FrayedEnds and geomeTRIC. We use FrayedEnds and the fci implementation in pyscf to calculate the ground state…

Orthogonalization Methods in Pair Natural Orbital Optimization: A Comparative Study

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In electronic structure calculations, maintaining the orthogonality of orbitals during optimization is a fundamental requirement. This tutorial explores and compares three…

Julian Bauer, Adapted by Timo Scharfe, Thuy Truong

Directly Determined Pair-Natural Orbitals

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In the following we will see how to compute pair-natural orbitals (PNOs) at the basis set limit and use them to construct second-quantized Hamiltonians whose eigenstates can…

PNO-Based Orbital Refinement using FCI

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In this tutorial, we will demonstrate how to perform the orbital refinement using pair natural orbitals (PNOs) as initial guess orbitals for a ground state FCI calculation.…

Orbital refinement for excited states of H4 using state-averaged DMRG

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In this tutorial, we will explore the process of orbital refinement for excited states of the H4 molecule by using the NWChem orbitals as guess orbitals and performing…

Basis set based orbital generation with NWChem

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In this tutorial, you will get a brief introduction to basis set based orbital generation with NWChem. First, the parameters for the multiwavelet representation are defined…

Fabian Langkabel

What is Multiresolution Analysis

mra

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Part 1: A first glimpse with hands-on examples.

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