DebiChem Project
Summary
Molecular Ab Initio Calculations
DebiChem Molecular Ab Initio Calculations

This metapackage will install packages doing molecular ab initio calculations which might be useful for chemists.

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Description

For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:

If you discover a project which looks like a good candidate for DebiChem to you, or if you have prepared an unofficial Debian package, please do not hesitate to send a description of that project to the DebiChem mailing list

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DebiChem Molecular Ab Initio Calculations packages

Official Debian packages with high relevance

aces3
??? missing short description for package aces3 :-(
Versions of package aces3
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bookworm3.0.8-9amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye3.0.8-7amd64,arm64,armhf,i386
Debtags of package aces3:
roleprogram
Popcon: 0 users (0 upd.)*
Versions and Archs
 License: DFSG free
Git
Please register by following this link if you are using aces3.
Please cite: V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens and R. J. Bartlett: Parallel Implementation of Electronic Structure Energy, Gradient and Hessian Calculations. J. Chem. Phys. 128:194104 (2008)
bagel
??? missing short description for package bagel :-(
Versions of package bagel
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trixie1.2.2-8amd64,arm64,ppc64el,riscv64,s390x
forky1.2.2-8amd64,arm64,ppc64el,riscv64,s390x
sid1.2.2-8amd64,arm64,loong64,ppc64el,riscv64,s390x
bullseye1.2.2-2amd64,arm64
bookworm1.2.2-6amd64,arm64,mips64el,ppc64el,s390x
Popcon: 3 users (2 upd.)*
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 License: DFSG free
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Please cite: T. Shiozaki: BAGEL, Brilliantly Advanced General Electronic-structure Library. WIREs Comput. Mol. Sci. :e1331 (2017)
chemps2
??? missing short description for package chemps2 :-(
Versions of package chemps2
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bookworm1.8.12-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.8.12-5amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
bullseye1.8.10-2amd64,arm64,armhf,i386
Popcon: 2 users (2 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry. (2017)
cp2k
??? missing short description for package cp2k :-(
Versions of package cp2k
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sid2025.2-3amd64,arm64,loong64,ppc64el,riscv64
trixie2025.1-1.1amd64,arm64,ppc64el,riscv64,s390x
forky2025.2-3amd64,arm64,ppc64el,riscv64
bookworm2023.1-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye8.1-9amd64,arm64,armhf,i386
upstream2026.1
Popcon: 10 users (5 upd.)*
Newer upstream!
 License: DFSG free
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Please cite: CP2K version 2.6.1, the CP2K developers group: http://www.cp2k.org. (2015)
elk-lapw
??? missing short description for package elk-lapw :-(
Versions of package elk-lapw
ReleaseVersionArchitectures
sid10.4.9-1amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
bullseye6.3.2-2amd64,arm64,armhf,i386
bookworm8.4.30-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
trixie10.4.9-1amd64,arm64,armel,armhf,i386,ppc64el,riscv64,s390x
forky10.4.9-1amd64,arm64,armhf,i386,ppc64el,riscv64,s390x
experimental10.8.1-1riscv64,s390x
experimental10.9.5-1amd64,arm64,armhf,i386,ppc64el
upstream10.9.5
Popcon: 2 users (2 upd.)*
Newer upstream!
 License: DFSG free
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ergo
??? missing short description for package ergo :-(
Versions of package ergo
ReleaseVersionArchitectures
sid3.8.2-1.1amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
bullseye3.8-1amd64,arm64,armhf,i386
bookworm3.8-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
trixie3.8.2-1.1amd64,arm64,armel,armhf,i386,ppc64el,riscv64,s390x
forky3.8.2-1.1amd64,arm64,armhf,i386,loong64,ppc64el,riscv64,s390x
Popcon: 3 users (2 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: Elias Rudberg, Emanuel H. Rubensson and Pawel Salek: Kohn-Sham density functional theory electronic structure calculations with linearly scaling computational time and memory usage. J. Chem. Theory Comput. 7(2):340-350 (2011)
mpqc
??? missing short description for package mpqc :-(
Versions of package mpqc
ReleaseVersionArchitectures
bookworm2.3.1-22amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye2.3.1-21amd64,arm64,armhf,i386
sid2.3.1-22amd64,arm64,armhf,i386,ppc64el,riscv64,s390x
Debtags of package mpqc:
fieldchemistry, physics
interfacecommandline, x11
roleprogram
scopeutility
uitoolkitgtk
x11application
Popcon: 6 users (0 upd.)*
Versions and Archs
 License: DFSG free
Git
Please cite: The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA. (2008)
nwchem
??? missing short description for package nwchem :-(
Versions of package nwchem
ReleaseVersionArchitectures
forky7.3.1-1all
sid7.3.1-1all
bullseye7.0.2-1amd64,arm64,armhf,i386
bookworm7.0.2-4all
trixie7.2.3-10all
Debtags of package nwchem:
fieldchemistry
roleprogram
Popcon: 2 users (0 upd.)*
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 License: DFSG free
Git
Please cite: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong: NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181(9):1477-1489 (2010)
Screenshots of package nwchem
openmolcas
??? missing short description for package openmolcas :-(
Versions of package openmolcas
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bullseye20.10-2amd64,arm64
sid26.02-1amd64,arm64,loong64,ppc64el,riscv64,s390x
bookworm22.10-1amd64,arm64,mips64el,ppc64el,s390x
trixie25.02-2amd64,arm64,ppc64el,riscv64,s390x
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 License: DFSG free
Git
Please cite: Ignacio Fdez. Galván and Roland Lindh et al.: OpenMolcas: From Source Code to Insight. (PubMed,eprint) J. Chem. Theory Comput. 15:5925-5964 (2019)
psi3
??? missing short description for package psi3 :-(
Versions of package psi3
ReleaseVersionArchitectures
bullseye3.4.0-6amd64,arm64,armhf,i386
bookworm3.4.0-6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package psi3:
fieldchemistry, physics
interfacecommandline
roleprogram
sciencecalculation
scopesuite
usecalculating
Popcon: 6 users (0 upd.)*
Versions and Archs
 License: DFSG free
Svn
Screenshots of package psi3
psi4
??? missing short description for package psi4 :-(
Versions of package psi4
ReleaseVersionArchitectures
bookworm1.3.2+dfsg-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.3.2+dfsg-6amd64,arm64,armhf,i386,ppc64el,riscv64,s390x
bullseye1.3.2+dfsg-2amd64,arm64,armhf,i386
upstream1.10
Popcon: 0 users (1 upd.)*
Newer upstream!
 License: DFSG free
Git
Please cite: Robert M. Parrish, Lori A. Burns, Daniel G. A. Smith, Andrew C. Simmonett, A. Eugene DePrince, Edward G. Hohenstein, Uğur Bozkaya, Alexander Yu. Sokolov, Roberto Di Remigio, Ryan M. Richard, Jérôme F. Gonthier, Andrew M. James, Harley R. McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P. Pritchard, Prakash Verma, Henry F. Schaefer, Konrad Patkowski, Rollin A. King, Edward F. Valeev, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford and C. David Sherrill: Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. (eprint) J. Chem. Theory Comput. 13(7):3185-3197 (2017)

Packaging has started and developers might try the packaging code in VCS

mpqc3
Massively Parallel Quantum Chemistry Program
Versions of package mpqc3
ReleaseVersionArchitectures
VCS0.0~git20170114-5all
Versions and Archs
 License: LGPL-2.0+
Debian package not available
Git
Version: 0.0~git20170114-5

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:

  • Hartree-Fock (HF)
  • Density Functional Theory (DFT)
  • Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

  • Local MP2 (LMP2)
  • Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
  • Explicitly-correlated density-fitted coupled-cluster singles doubles (DF-CCSD-F12)
  • Explicitly-correlated density-fitted coupled-cluster singles doubles with perturbative triples (DF-CCSD(T)-F12)
  • Explicitly-correlated density-fitted complete active space SCF (DF-CASSCF-F12)
  • Explicitly-correlated density-fitted multi-reference configuration interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.
*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 284154