Summary
Periodic ab initio calculations
DebiChem Periodic Ab Initio Calculations
This metapackage will install packages doing periodic ab initio calculations
which might be useful for chemists.
Description
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DebiChem Periodic ab initio calculations packages
Official Debian packages with high relevance
Abinit
package for electronic structure calculations

Versions of package abinit 
Release  Version  Architectures 
stretch  8.0.81  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
sid  9.6.21  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bookworm  9.6.21  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bullseye  9.2.21  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
buster  8.8.42  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
jessie  7.8.22  amd64,armel,armhf,i386 
Debtags of package abinit: 
field  chemistry, physics 
role  program 

License: DFSG free

ABINIT is a package whose main program allows one to find the total energy,
charge density and electronic structure of systems made of electrons and
nuclei (molecules and periodic solids) within Density Functional Theory (DFT),
using pseudopotentials and a planewave basis.
ABINIT also includes options to optimize the geometry according to the DFT
forces and stresses, or to perform molecular dynamics simulations using these
forces, or to generate dynamical matrices, Born effective charges, and
dielectric tensors. Excited states can be computed within the TimeDependent
Density Functional Theory (for molecules), or within ManyBody Perturbation
Theory (the GW approximation). In addition to the main ABINIT code, different
utility programs are provided.
This package contains the executables needed to perform calculations (however,
pseudopotentials are not supplied). For a set of pseudopotentials, install
the abinitdata package.
Please cite:
X. Gonze, B. Amadon, P.M. Anglade, J.M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah and J. W. Zwanziger:
ABINIT: Firstprinciples approach to material and nanosystem properties.
(eprint)
Comput. Phys. Commun.
180(12):25822615
(2009)


Cp2k
Ab Initio Molecular Dynamics

Versions of package cp2k 
Release  Version  Architectures 
stretch  4.11  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
buster  6.12  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
jessie  2.5.13  amd64,armel,armhf,i386 
sid  2023.12  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bookworm  2023.12  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bullseye  8.19  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 

License: DFSG free

CP2K is a program to perform simulations of solid state, liquid, molecular and
biological systems. It is especially aimed at massively parallel and linear
scaling electronic structure methods and stateoftheart abinitio molecular
dynamics (AIMD) simulations.
CP2K is optimized for the mixed Gaussian and PlaneWaves (GPW) method based on
pseudopotentials, but is able to run allelectron or pure planewave/Gaussian
calculations as well. Features include:
Abinitio Electronic Structure Theory Methods using the QUICKSTEP module:
 DensityFunctional Theory (DFT) energies and forces
 HartreeFock (HF) energies and forces
 MoellerPlesset 2nd order perturbation theory (MP2) energies and forces
 Random Phase Approximation (RPA) energies
 Gas phase or Periodic boundary conditions (PBC)
 Basis sets include various standard GaussianType Orbitals (GTOs), Pseudo
potential planewaves (PW), and a mixed Gaussian and (augmented) plane wave
approach (GPW/GAPW)
 Normconserving, seperable GoedeckerTeterHutter (GTH) and nonlinear core
corrected (NLCC) pseudopotentials, or allelectron calculations
 Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5,
PW92 and PADE
 Gradientcorrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and
HCTH120 as well as the metaGGA XC functional TPSS
 Hybrid XC functionals with exact HartreeFock Exchange (HFX) including
B3LYP, PBE0 and MCY3
 Doublehybrid XC functionals including B2PLYP and B2GPPLYP
 Additional XC functionals via LibXC
 Dispersion corrections via DFTD2 and DFTD3 pairpotential models
 Nonlocal van der Waals corrections for XC functionals including B88vdW,
PBEvdW and B97XD
 DFT+U (Hubbard) correction
 DensityFitting for DFT via Bloechl or Density Derived Atomic Point Charges
(DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and
for MP2/RPA via Resolutionofidentity (RI)
 Sparse matrix and prescreening techniques for linearscaling KohnSham (KS)
matrix computation
 Orbital Transformation (OT) or Direct Inversion of the iterative subspace
(DIIS) selfconsistent field (SCF) minimizer
 Local ResolutionofIdentity Projector Augmented Wave method (LRIGPW)
 Absolutely Localized Molecular Orbitals SCF (ALMOSCF) energies for linear
scaling of molecular systems
 Excited states via timedependent densityfunctional perturbation theory
(TDDFPT)
Abinitio Molecular Dynamics:
 BornOppenheimer Molecular Dynamics (BOMD)
 Ehrenfest Molecular Dynamics (EMD)
 PS extrapolation of initial wavefunction
 Timereversible Always Stable PredictorCorrector (ASPC) integrator
 Approximate CarParrinello like Langevin BornOppenheimer Molecular Dynamics
(SecondGeneration CarParrinello Molecular Dynamics (SGCP))
Mixed quantumclassical (QM/MM) simulations:
 Realspace multigrid approach for the evaluation of the Coulomb
interactions between the QM and the MM part
 Linearscaling electrostatic coupling treating of periodic boundary
conditions
 Adaptive QM/MM
Further Features include:
 Singlepoint energies, geometry optimizations and frequency calculations
 Several nudgedelastic band (NEB) algorithms (BNEB, ITNEB, CINEB, DNEB)
for minimum energy path (MEP) calculations
 Global optimization of geometries
 Solvation via the SelfConsistent Continuum Solvation (SCCS) model
 SemiEmpirical calculations including the AM1, RM1, PM3, MNDO, MNDOd, PNNL
and PM6 parametrizations, densityfunctional tightbinding (DFTB) and
selfconsistentpolarization tightbinding (SCPTB), with or without
periodic boundary conditions
 Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with NoseHover and canonical sampling
through velocity rescaling (CSVR) thermostats
 Metadynamics including welltempered Metadynamics for Free Energy
calculations
 Classical ForceField (MM) simulations
 MonteCarlo (MC) KSDFT simulations
 Static (e.g. spectra) and dynamical (e.g. diffusion) properties
 ATOM code for pseudopotential generation
 Integrated molecular basis set optimization
CP2K does not implement conventional CarParrinello Molecular Dynamics (CPMD).


Gpaw
DFT and beyond within the projectoraugmented wave method

Versions of package gpaw 
Release  Version  Architectures 
stretch  1.1.01  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
buster  1.5.11  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
bullseye  21.1.01  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bookworm  22.8.02  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
sid  22.8.02  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 

License: DFSG free

A densityfunctional theory (DFT) Python code
based on the projectoraugmented wave (PAW) method and the
atomic simulation environment (ASE). It uses realspace uniform grids and
multigrid methods, atomcentered basisfunctions or planewaves.


Nwchem
Highperformance computational chemistry software (default MPI)

Versions of package nwchem 
Release  Version  Architectures 
sid  7.0.24  all 
buster  6.8.15  amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
bullseye  7.0.21  amd64,arm64,armhf,i386,mips64el,ppc64el,s390x 
jessie  6.5+r262434  amd64,armel,armhf,i386 
bookworm  7.0.24  all 
upstream  7.2.0 
Debtags of package nwchem: 
field  chemistry 
role  program 

License: DFSG free

NWChem is a computational chemistry program package. It provides methods
which are scalable both in their ability to treat large scientific
computational chemistry problems efficiently, and in their use of available
parallel computing resources from highperformance parallel supercomputers to
conventional workstation clusters.
NWChem can handle:
 Molecular electronic structure methods using gaussian
basis functions for highaccuracy calculations of molecules
 Pseudopotentials planewave electronic structure methods for calculating
molecules, liquids, crystals, surfaces, semiconductors or metals
 Abinitio and classical molecular dynamics simulations
 Mixed quantumclassical simulations
 Parallel scaling to thousands of processors
Features include:
 Molecular electronic structure methods, analytic second derivatives:
 Restricted/unrestricted HartreeFock (RHF, UHF)
 Restricted Density Functional Theory (DFT) using many local,
nonlocal (gradientcorrected) or hybrid (local, nonlocal, and HF)
exchangecorrelation potentials
 Molecular electronic structure methods, analytic gradients:
 Restricted openshell HartreeFock (ROHF)
 Unrestricted Density Functional Theory (DFT)
 Secondorder MoellerPlesset perturbation theory (MP2), using RHF and UHF
reference
 MP2 with resolution of the identity approximation (RIMP2)
 Complete active space SCF (CASSCF)
 TimeDependent Density Functional Theory (TDDFT)
 Molecular electronic structure methods, singlepoint energies:
 MP2 spincomponent scaled approach (SCSMP2)
 Coupled cluster singles and doubles, triples or pertubative triples
(CCSD, CCSDT, CCSD(T)), with RHF and UHF reference
 Configuration interaction (CISD, CISDT, and CISDTQ)
 Secondorder approximate coupledcluster singles doubles (CC2)
 Statespecific multireference coupled cluster methods (MRCC)
(BrillouinWigner (BWMRCC) and Mukherjee (MkMRCC) approaches)
 Further molecular electronic structure features:
 Geometry optimization including transition state searches, constraints
and minimum energy paths (via the Nudged Elastic Band (NEB) and Zero
Temperature String methods)
 Vibrational frequencies
 Equationofmotion (EOM)CCSD, EOMCCSDT, EOMCCSD(T), CC2,
ConfigurationInteraction singles (CIS), timedependent HF (TDHF) and
TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference
 Solvatisation using the Conductorlike screening model (COSMO) for RHF,
ROHF and DFT, including analytical gradients
 Hybrid calculations using the two and threelayer ONIOM method
 Relativistic effects via spinfree and spinorbit oneelectron
DouglasKroll and zerothorder regular approximations (ZORA) and
oneelectron spinorbit effects for DFT via spinorbit potentials
 Pseudopotential planewave electronic structure:
 Pseudopotential PlaneWave (PSPW), Projector Augmented Wave (PAW) or band
structure methods for calculating molecules, liquids, crystals, surfaces,
semiconductors or metals
 Geometry/unit cell optimization including transition state searches
 Vibrational frequencies
 LDA, PBE96, and PBE0 exchangecorrelation potentials (restricted and
unrestricted)
 SIC, pertOEP, HartreeFock, and hybrid functionals (restricted and
unrestricted)
 Hamann, TroullierMartins and HartwigsenGoedeckerHutter normconserving
pseudopotentials with semicore corrections
 Wavefunction, density, electrostatic and Wannier plotting
 Band structure and density of states generation
 CarParrinello abinitio molecular dynamics (CPMD):
 Constant energy and constant temperature dynamics
 Verlet algorithm for integration
 Geometry constraints in cartesian coordinates
 Classical molecular dynamics (MD):
 Single configuration energy evaluation
 Energy minimization
 Molecular dynamics simulation
 Free energy simulation (multistep thermodynamic perturbation (MSTP) or
multiconfiguration thermodynamic integration (MCTI) methods with options
of single and/or dual topologies, double wide sampling, and separation
shifted scaling)
 Force fields providing effective pair potentials, first order
polarization, self consistent polarization, smooth particle mesh Ewald
(SPME), periodic boundary conditions and SHAKE constraints
 Mixed quantumclassical:
 Mixed quantummechanics and molecularmechanics (QM/MM) minimizations and
molecular dynamics simulations
 Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.
This package provides example input scripts and depends on nwchem built for
the default MPI implementation for the architecture.
The default MPI is openmpi for most debian systems. OpenMPI has known problems
running nwchem over multiple nodes. If you need to compute large molecules
using cluster computation, you may want to use the MPICH build provided by
nwchemmpich instead.


Openmx
package for nanoscale material simulations

Versions of package openmx 
Release  Version  Architectures 
sid  3.8.5+dfsg11  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
stretch  3.7.61  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
jessie  3.7.61  amd64,armel,armhf,i386 
buster  3.8.5+dfsg11  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
upstream  3.9.9 
Debtags of package openmx: 
field  chemistry, physics 

License: DFSG free

OpenMX (Open source package for Material eXplorer) is a program package for
nanoscale material simulations based on density functional theories (DFT),
normconserving pseudopotentials and pseudoatomic localized
basis functions. Since the code is designed for the realization of
largescale ab initio calculations on parallel computers, it is anticipated
that OpenMX can be a useful and powerful tool for nanoscale material sciences
in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic
materials, and nanoscale conductors.


Quantumespresso
ElectronicStructure and AbInitio Molecular Dynamics Suite

Versions of package quantumespresso 
Release  Version  Architectures 
bullseye  6.72  amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x 
sid  6.72  amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x 
stretch  6.03  amd64,arm64,armhf,i386,mips,mipsel,ppc64el,s390x 
jessie  5.1+dfsg3  amd64,armel,armhf,i386 
buster  6.34  amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
bookworm  6.72  amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x 
Debtags of package quantumespresso: 
role  program 

License: DFSG free

Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer
codes for electronicstructure calculations and materials modeling at the
nanoscale. It is based on densityfunctional theory, plane waves, and
pseudopotentials (both normconserving, ultrasoft, and PAW).
Features include:
 Groundstate singlepoint and band structure calculations using planewave
selfconsistent total energies, forces and stresses
 Separable normconserving and ultrasoft (Vanderbilt) pseudopotentials, PAW
(Projector Augmented Waves)
 Various exchangecorrelation functionals, from LDA to generalizedgradient
corrections (PW91, PBE, B88P86, BLYP) to metaGGA, exact exchange (HF) and
hybrid functionals (PBE0, B3LYP, HSE)
 CarParrinello and BornOppenheimer Molecular Dynamics
 Structural Optimization including transition states and minimum energy
paths
 Spinorbit coupling and noncollinear magnetism
 Response properties including phonon frequencies and
eigenvectors, effective charges and dielectric tensors, Infrared and
Raman crosssections, EPR and NMR chemical shifts
 Spectroscopic properties like K and L1edge Xray Absorption Spectra (XAS)
and electronic excitations
Please cite:
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. MartinSamos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch:
QUANTUM ESPRESSO: a modular and opensource software project for quantum simulations of materials.
J. Phys. Condens. Matter
21:395502
(2009)


Wannier90
Maximally Localized Wannier Functions  executables

Versions of package wannier90 
Release  Version  Architectures 
sid  3.1.0+ds7  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bullseye  3.1.0+ds4  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bookworm  3.1.0+ds7  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 

License: DFSG free

Wannier90 is an electronicstructure software computing
maximallylocalized Wannier functions (MLWF). It works on top of other
electronicstructure software, such as Abinit, FLEUR, and PwSCF.
This package provides Wannier90 executables.
Please cite:
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume G{\'{e}}ranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Iba{\~{n}}ezAzpiroz, Hyungjun Lee, JaeMo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Ponc{\'{e}}, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, Stepan S Tsirkin, Ma{\l}gorzata Wierzbowska, Nicola Marzari, David Vanderbilt, Ivo Souza, Arash A Mostofi and Jonathan R Yates:
Wannier90 as a community code: new features and applications.
Journal of Physics: Condensed Matter
32(16):165902
(2020)


