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Source: psi4
Section: science
Priority: optional
Maintainer: Debichem Team <debichemdevel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
Graham Inggs <ginggs@debian.org>
BuildDepends: cmake,
debhelper (>> 8),
dvipng,
gfortran,
libblasdev,
libboostchronodev,
libboostfilesystemdev,
libboostpythondev,
libboostregexdev,
libboostserializationdev,
libboostsystemdev,
libboostthreaddev,
libboosttimerdev,
libchemps2dev,
libhdf5dev,
libintdev (>= 1.2.01),
liblapackdev,
python3dev,
python3numpy,
python3pybind11,
python3pytest,
python3sphinx,
texlivelatexextra
StandardsVersion: 3.9.6
Homepage: http://www.psicode.org/
VcsBrowser: http://anonscm.debian.org/viewvc/debichem/unstable/psi4/
VcsSvn: svn://anonscm.debian.org/debichem/unstable/psi4/
Package: psi4
Architecture: any
Depends: psi4data (= ${source:Version}), ${misc:Depends}, ${shlibs:Depends}
Description: Quantum Chemical Program Suite
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)
(only for restricted (RHF) reference wavefunctions)
* Coupledcluster singles doubles with perturbative triples (CCSD(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)
Package: psi4data
Architecture: all
Depends: ${misc:Depends}, ${shlibs:Depends}
Description: Quantum Chemical Program Suite (data files)
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.
.
This package contains data files and the HTML documentation.
