hokru

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Holger Kruse hokru

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theoretical chemist.

35 followers · 5 following

Pending.AI
Germany
08:28 (UTC +01:00)
https://publons.com/researcher/D-3615-2009/
@hokru_science

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hokru/README.md

Theoretical chemist and Research Software Engineer

I am a quantum chemist by training and expert on non-covalent interactions in molecules.

The project overview below lists the larger or matured programs I am involved in.

main projects:
- xopt - molecular structure optimizer (personal project)
- PSI4 quantum chemistry package
- Q|R quantum X-ray refinement package
favorite languages: Fortran, Python, C++
pronouns: he/him

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xopt xopt Public

eXternal OPTimizer for quantum chemistry

Fortran 11 3
psi4 psi4 Public

Forked from psi4/psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

C++
cm5charges cm5charges Public

computes CM5 charges from ORCA output

Fortran 2 5
struca struca Public

geometric structure analysis

Fortran 4
fragmol fragmol Public

automatic fragmentation of molecules

Python 1
geotrafo geotrafo Public

geometric transformations of molecular structures

Python 1 1