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.
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:
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Links to other tasks

DebiChem Molecular Ab Initio Calculations packages
Official Debian packages with high relevance
aces3
Advanced Concepts in Electronic Structure III

Versions of package aces3 
Release  Version  Architectures 
sid  3.0.89  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x 
bookworm  3.0.89  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bullseye  3.0.87  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
buster  3.0.86  amd64,arm64,armhf,i386 
stretch  3.0.85.1  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
jessie  3.0.84  amd64,armel,armhf,i386 
Debtags of package aces3: 
role  program 

License: DFSG free

ACESIII is an electronic structure calculation program with a focus on
correlated methods. It is the parallel successor to ACESII, employing the
Super Instruction Assembly Language (SIAL) as parallelization framework.
Features include:
Energies, analytic gradients and analytic hessians for the following methods:
 Restricted/unrestricted spin or restricted openshell HartreeFock (HF)
 Secondorder MoellerPlesset pertubation theory (MP2)
Energies and analytic gradients for the following methods:
 Coupled cluster singles and doubles (CCSD)
Additionally, it can compute energies for the following methods:
 Coupled cluster singles and doubles with pertubative triples (CCSD(T))
 Quadratic configurationinteraction singles and doubles (QCISD)
Excited states can be calculated by the following methods:
 Qadratic configuration interaction singles and doubles
 Coupled cluster equationofmotion (EOMCC)
It also includes an internal coordinate geometry optimizer. If analytic
gradients are not available, numerical gradients via finite differences are
used.
Please register by following this link if you are using aces3.


bagel
Computational Chemistry Package

Versions of package bagel 
Release  Version  Architectures 
buster  1.2.21  amd64,arm64 
bullseye  1.2.22  amd64,arm64,mips64el,ppc64el,s390x 
bookworm  1.2.26  amd64,arm64,mips64el,ppc64el,s390x 
trixie  1.2.28  amd64,arm64,mips64el,ppc64el,riscv64,s390x 
sid  1.2.28  amd64,arm64,mips64el,ppc64el,riscv64,s390x 
stretch  0.0~git201701091  amd64,arm64,mips64el,ppc64el,s390x 

License: DFSG free

BAGEL (Brilliantly Advanced General Electronicstructure Library) is a
computational chemistry package aimed at largescale parallel
computations. It specializes on highgly accurate methods and includes
densityfitting and relativistic effects for most of the methods it
implements.
It can compute energies and gradients for the following methods:
 HartreeFock (HF)
 DensityFunctional Theory (DFT)
 Secondorder MoellerPlesset perturbation theory (MP2)
 Complete active space SCF (CASSCF)
 Complete active space second order perturbation theory (CASPT2)
 Extended multistate CASPT2 (XMSCASPT2)
Additionally, it can compute energies for the following methods:
 Configurationinteraction singles (CIS)
 Full configurationinteraction (FCI)
 Multistate internally contracted multireference configurationinteraction
(icMRCI)
 Nelectron valencestate second order perturbation theory (NEVPT2)
 Activespace decomposition (ASD) for dimers and for multiple sites via
density matrix renormalization group (ASDDMRG)
BAGEL is able to optimize stationary geometries and conical intersections and
to compute vibrational frequencies.
BAGEL does not include a disk interface, so computations need to fit in
memory.


chemps2
Executable to call libchemps23t64 from the command line

Versions of package chemps2 
Release  Version  Architectures 
bullseye  1.8.102  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
sid  1.8.123.1  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x 
stretch  1.8.32  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
buster  1.8.91  amd64,arm64,armhf,i386 
bookworm  1.8.121  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 

License: DFSG free

chemps2 is a scientific library which contains a spinadapted
implementation of the density matrix renormalization group (DMRG)
for ab initio quantum chemistry. This wavefunction method allows one
to obtain numerical accuracy in active spaces beyond the capabilities
of full configuration interaction (FCI), and allows one to extract
the 2, 3, and 4particle reduced density matrices (2, 3 and 4RDM)
of the active space.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for onedimensional active spaces up to 100
electrons in 100 orbitals. The 2RDM of these active spaces can
also be easily extracted, while the 3 and 4RDM are limited to
about 28 orbitals.
When the active space size becomes prohibitively expensive for FCI,
DMRG can be used to replace the FCI solver in the complete active
space self consistent field (CASSCF) method and the corresponding
complete active space second order perturbation theory (CASPT2).
The corresponding methods are called DMRGSCF and DMRGCASPT2,
respectively. For DMRGSCF the active space 2RDM is required, and
for DMRGCASPT2 the active space 4RDM.
This package installs the executable which parses Hamiltonians in
fcidump format, performs DMRGSCF and DMRGCASPT2 calculations as
specified by the user.


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 
sid  2023.22  amd64,arm64,armel,armhf,i386,mips64el,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 
buster  6.12  amd64,arm64,armhf,i386 
jessie  2.5.13  amd64,armel,armhf,i386 
upstream  2024.3 

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).


elklapw
AllElectron DensityFunctional Electronic Structure Code

Versions of package elklapw 
Release  Version  Architectures 
buster  5.4.242  amd64,arm64,armhf,i386 
jessie  2.3.221  amd64,armel,armhf,i386 
stretch  4.0.152  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
bullseye  6.3.22  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bookworm  8.4.301  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
sid  9.6.81  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x 
upstream  10.0.15 

License: DFSG free

Elk is an allelectron fullpotential linearised augmentedplane wave
(FPLAPW) code. By not including pseudopotentials, Elk can provide very
reliable highprecision results and works for every chemical element. Features
include:
 FPLAPW basis with localorbitals
 APW radial derivative matching to arbitrary orders at muffintin surface
(superLAPW, etc.)
 Arbitrary number of localorbitals allowed (all core states can be made
valence for example)
 Total energies resolved into components
 Forces  including incomplete basis set (IBS) and core corrections work
with spinorbit coupling, noncollinear magnetism and LDA+U
 LSDA, GGA and (potentialonly) metaGGA functionals available
 LDA+U: fully localised limit (FLL), around mean field (AFM) and
interpolation between the two; works with SOC, NCM and spinspirals
 Isolated molecules or periodic systems
 Core states treated with the radial Dirac equation
 Spinorbit coupling (SOC) included in secondvariational scheme
 Noncollinear magnetism (NCM) with arbitrary onsite magnetic fields
 Fixed spinmoment calculations (with SOC and NCM)
 Timedependent density functional theory (TDDFT) for linear optical
response calculations
 Firstorder optical response
 Nonlinear optical (NLO) second harmonic generation
Elk is parallelized via hybrid OpenMP/OpenMPI.


ergo
Quantum chemistry program for largescale calculations

Versions of package ergo 
Release  Version  Architectures 
buster  3.51  amd64,arm64,armhf,i386 
stretch  3.51  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x 
sid  3.8.21  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x 
bookworm  3.81  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
jessie  3.4.01  amd64,armel,armhf,i386 
bullseye  3.81  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 

License: DFSG free

ErgoSCF is a quantum chemistry program for largescale selfconsistent field
calculations. It employs modern linear scaling techniques like fast multipole
methods, hierarchic sparse matrix algebra, density matrix purification, and
efficient integral screening. Linear scaling is achieved not only in terms of
CPU usage but also memory utilization. It uses Gaussian basis sets.
It can compute singlepoint energies for the following methods:
 Restricted and unrestricted HartreeFock (HF) theory
 Restricted and unrestricted KohnSham density functional theory (DFT)
 Full ConfigurationInteraction (FCI)
The following ExchangeCorrelational (XC) density functionals are included:
 Local Density Approximation (LDA)
 Gradientcorrected (GGA) XC functionals BLYP, BP86, PW91 and PBE
 Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP
Further features include:
 Linear response calculations (polarizabilities and excitation energies) for
restricted reference densities
 External electric fields
 Electron dynamics via TimeDependent HartreeFock (TDHF)


mpqc
Massively Parallel Quantum Chemistry Program

Versions of package mpqc 
Release  Version  Architectures 
stretch  2.3.118+deb9u1  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
jessie  2.3.116  amd64,armel,armhf,i386 
sid  2.3.122  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x 
bookworm  2.3.122  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bullseye  2.3.121  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
buster  2.3.119  amd64,arm64,armhf,i386 
Debtags of package mpqc: 
field  chemistry, physics 
interface  commandline, x11 
role  program 
scope  utility 
uitoolkit  gtk 
x11  application 

License: DFSG free

MPQC is an abinito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
It can compute energies and gradients for the following methods:
 Closed shell and general restricted open shell HartreeFock (HF)
 Density Functional Theory (DFT)
 Closed shell secondorder MoellerPlesset perturbation theory (MP2)
Additionally, it can compute energies for the following methods:
 Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2R12)
 Second order open shell pertubation theory (OPT2[2])
 Zaveraged pertubation theory (ZAPT2)
It also includes an internal coordinate geometry optimizer.
MPQC is built upon the Scientific Computing Toolkit (SC).
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)


mpqc3
Massively Parallel Quantum Chemistry Program

Versions of package mpqc3 
Release  Version  Architectures 
stretch  0.0~git201701144  amd64,arm64,i386,mips64el,ppc64el 
buster  0.0~git201701144.1  amd64,arm64,armhf,i386 
sid  0.0~git201701144.1  amd64,arm64,armel,armhf,i386,mips64el,ppc64el 

License: DFSG free

MPQC3 is an abinito quantum chemistry program. It is especially designed to
compute molecules in an explicitlycorrelated fashion.
It can compute energies and gradients for the following methods:
 HartreeFock (HF)
 Density Functional Theory (DFT)
 Secondorder MoellerPlesset pertubation theory (MP2)
Additionally, it can compute energies for the following methods:
 Local MP2 (LMP2)
 Explicitlycorrelated densityfitted MP2 (DFMP2F12)
 Explicitlycorrelated densityfitted coupledcluster singles doubles
(DFCCSDF12)
 Explicitlycorrelated densityfitted coupledcluster singles doubles with
perturbative triples (DFCCSD(T)F12)
 Explicitlycorrelated densityfitted complete active space SCF
(DFCASSCFF12)
 Explicitlycorrelated densityfitted multireference configuration
interaction (DFMRCIF12)
It also includes an internal coordinate geometry optimizer.


nwchem
Highperformance computational chemistry software (default MPI)

Versions of package nwchem 
Release  Version  Architectures 
buster  6.8.15  amd64,arm64,armhf,i386 
bookworm  7.0.24  all 
trixie  7.2.22  all 
jessie  6.5+r262434  amd64,armel,armhf,i386 
bullseye  7.0.21  amd64,arm64,armhf,i386,mips64el,ppc64el,s390x 
sid  7.2.22  all 
upstream  7.2.3 
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.


openmolcas
Quantum chemistry software package

Versions of package openmolcas 
Release  Version  Architectures 
bookworm  22.101  amd64,arm64,mips64el,ppc64el,s390x 
bullseye  20.102  amd64,arm64,mips64el,ppc64el,s390x 
sid  23.101  amd64,arm64,mips64el,ppc64el,riscv64,s390x 

License: DFSG free

The key feature of OpenMolcas is the multiconfigurational approach to the
electronic structure.
It can compute energies, gradients and hessians for the following methods:
 HartreeFock SCF (HF)
 Complete active space SCF (CASSCF)
It can compute energies and gradients for the following methods:
 HartreeFock (HF)
 DensityFunctional Theory (DFT)
 Secondorder MoellerPlesset perturbation theory (MP2)
 Complete and restricted active space SCF (CASSCF/RASSCF)
Additionally, it can compute energies for the following methods:
 Closed shell MoellerPlesset perturbation theory (MP2)
 Complete active space second order perturbation theory (CASPT2)
 Coupledcluster singles doubles (CCSD), optionally wihth
CholeskyDecomposition (CD)/Resolutionofthe Identity (RI)
 CD/RI Coupledcluster singles doubles with perturbative
triples (CCSD(T))
 Density Matrix Renormalization Group SCF (DMRGSCF)


psi3
Quantum Chemical Program Suite

Versions of package psi3 
Release  Version  Architectures 
buster  3.4.06  amd64,arm64,armhf,i386 
jessie  3.4.05  amd64,armel,armhf,i386 
bullseye  3.4.06  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
bookworm  3.4.06  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
sid  3.4.06  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x 
stretch  3.4.06  amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x 
Debtags of package psi3: 
field  chemistry, physics 
interface  commandline 
role  program 
science  calculation 
scope  suite 
use  calculating 

License: DFSG free

PSI3 is an abinitio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques.
It can compute energies and gradients for the following methods:
 Closed shell and general restricted open shell HartreeFock (RHF/ROHF)
(including analytical hessians for RHF)
 Closed shell MoellerPlesset pertubation theory (MP2)
 Complete active space SCF (CASSCF)
 Coupledcluster singles doubles (CCSD)
 Coupledcluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
Additionally, it can compute energies for the following methods:
 Unrestricted open shell HartreeFock (UHF)
 Closed/open shell MoellerPlesset pertubation theory (MP2)
 Closed shell explicitly correlated MP2 theory (MP2R12) and spincomponent
scaled MP2 theory (SCSMP2)
 Multireference configurationinteraction (MRCI)
 Coupledcluster singles doubles with pertubative triples (CCSD(T))
 Second/thirdorder approximate coupledcluster singles doubles (CC2/CC3)
 Multireference coupledcluster singles doubles (MRCCSD)
 Closed shell and general restricted open shell equationofmotion coupled
cluster singles doubles (EOMCCSD)
Further features include:
 Flexible, modular and customizable input format
 Excited state calculations with the CC2/CC3, EOMCCSD, CASSCF, MRCI and
MRCCSD methods
 Internal coordinate geometry optimizer
 Harmonic frequencies calculations
 Oneelectron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
 Utilization of molecular pointgroup symmetry to increase efficiency


psi4
Quantum Chemical Program Suite

Versions of package psi4 
Release  Version  Architectures 
sid  1.3.2+dfsg5  amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x 
bookworm  1.3.2+dfsg5  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
stretch  1.01  amd64,arm64,armhf,i386,mips64el,ppc64el,s390x 
buster  1.2.12  amd64,arm64,armhf,i386 
bullseye  1.3.2+dfsg2  amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x 
jessie  4.0~beta5+dfsg2  amd64,armel,armhf,i386 
upstream  1.9.1 

License: DFSG free

PSI4 is an abinitio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques. PSI4 is the parallelized successor of PSI3 and includes
many stateoftheart theoretical methods.
It can compute energies, gradients and hessians for the following methods:
 Restricted HartreeFock (RHF)
It can compute energies and gradients for the following methods:
 Restricted, unrestricted and general restricted open shell HartreeFock
(RHF/ROHF)
 Restricted, unrestricted and general restricted open shell
DensitryFunctional Theory, including densityfitting (DFDFT)
 Density Cumulant Functional Theory (DCFT)
 Densityfitted MoellerPlesset perturbation theory (DFMP2)
 Densityfitted OrbitalOptimized MP2 theory (DFOMP2)
 (OrbitalOptimized) MP3 theory (OMP3/MP3)
 Coupledcluster singles doubles (CCSD)
 Densityfitted coupledcluster singles doubles (DFCCSD) and with
perturbative triples (DFCCSD(T))
 Secondorder approximate coupledcluster singles doubles (CC2)
 Equationofmotion coupledcluster singles doubles (EOMCCSD)
Additionally, it can compute energies for the following methods:
 Spincomponent scaled MP2 theory (SCSMP2)
 Fourth order MoellerPlesset perturbation theory (MP4)
 Densityfitted symmetryadapted perturbation theory (DFSAPT)
 Densityfitted complete active space SCF (DFCASSCF)
 Configurationinteraction singles doubles (CISD)
 Full configurationinteraction (FCI)
 Closedshell Densityfitted coupledcluster singles doubles (DFCCSD)
 Closedshell Densityfitted Coupledcluster singles doubles with
perturbative triples (DFCCSD(T))
 Second/thirdorder approximate coupledcluster singles doubles (CC2/CC3)
 Mukherjee Multireference coupledcluster singles doubles theory (mkMRCCSD)
 Mukherjee Multireference coupledcluster singles doubles with perturbative
triples theory (mkMRCCSD(T))
 Second order algebraicdiagrammatic construction theory (ADC(2))
 Quadratic configuration interaction singles doubles (QCISD)
 Quadratic configuration interaction singles doubles with perturbative
triples (QCISD(T))
 Density Matrix Renormalization Group SCF (DMRGSCF), CASPT2 (DMRGCASPT2)
and CI (DMRGCI)
Further features include:
 Flexible, modular and customizable input format via Python
 Excited state calculations with the EOMCC2/CC3, EOMCCSD, ADC(2), MRCI and
mkMRCC methods
 Utilization of molecular pointgroup symmetry to increase efficiency
 Internal coordinate geometry optimizer
 Harmonic frequencies calculations (via finite differences)
 Potential surface scans
 Counterpoise correction
 Oneelectron properties like dipole/quadrupole moments, transition dipole
moments, natural orbitals occupations or electrostatic potential
 Composite methods like complete basis set extrapolation or G2/G3
 Scalarrelativistic corrections via twocomponent approach (X2C)
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 OpenSource Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
(eprint)
J. Chem. Theory Comput.
13(7):31853197
(2017)


