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Hubert's Projects

argonmd icon argonmd

simple implementation of a MD simulation of Argon using velocity Verlet and minimum image convention.

cclib icon cclib

Parsers and algorithms for computational chemistry logfiles

freewilly icon freewilly

Willy is an electron of course. The programme is built on top of libmesh and is intended to solve the one-particle Schroedinger equation for an arbitrary potential. Later, maybe further capabilities will be added.

hangtux icon hangtux

a python- and shell-written hangman-game.

inverseiteration icon inverseiteration

python-implementation of 'inverse iteration', a algorithm to calculate/enhance several eigenvectors

libcint icon libcint

general GTO integrals for quantum chemistry

masterthesis icon masterthesis

Evolution of my thesis. This is meant for private use only

nwc2dy icon nwc2dy

python-script to convert output-data of NWchem to an input-file required by other programme

potwell icon potwell

Repository for testing infinite elements and related features, tools etc.

visper icon visper

a python-script to calculate the spectrum using a frequency-calculation of g09

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