Ubuntu
psi4 package

psi4 1:0.3-5 source package in Ubuntu

Changelog

psi4 (1:0.3-5) unstable; urgency=medium

  * Fix FTBFS with perl 5.22, thanks gregor herrmann. (Closes: #810017)
  * Update debian/watch, remove debian/get-orig-source.sh and
    debian/README.source since upstream moved to GitHub.
  * Update debian/copyright: remove one unnecessary item, add two items,
    fix license short names to make Lintian happy.
  * Add debian/clean to fix FTBFSx2.

 -- Graham Inggs <email address hidden>  Tue, 12 Jan 2016 17:10:34 +0200

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Xenial release universe misc

Downloads

File Size SHA-256 Checksum
psi4_0.3-5.dsc 2.2 KiB 97513048cfc3ab4134b6855b71eef76dbdfbf5ecc30fcb79e153f8a849a726d6
psi4_0.3.orig.tar.gz 120.4 MiB e7f80cdab7d08344ec60485c2a403e7ffabc56758b14895c02cb194bab25ba52
psi4_0.3-5.debian.tar.xz 8.6 KiB abfd1b4bc93665a8f901a2144f975698ae286c004bfa5cc65f53671babc34700

No changes file available.

Binary packages built by this source

psi4: Quantum Chemical Program Suite

 PSI4 is an ab-initio 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 state-of-the-art theoretical methods.
 .
 It can compute energies and gradients for the following methods:
  * Restricted, unrestricted and general restricted open shell Hartree-Fock
    (RHF/ROHF)
  * Restricted, unrestricted and general restricted open shell
    Densitry-Functional Theory, including density-fitting (DF-DFT)
  * Density Cumulant Functional Theory (DCFT)
  * Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
  * Unrestricted Moeller-Plesset perturbation theory (MP2)
  * Orbital-Optimized MP2 theory (OMP2)
  * Third order Moeller-Plesset perturbation theory (MP3)
  * Orbital-Optimized MP3 theory (OMP3)
  * Coupled-cluster singles doubles (CCSD)
  * Coupled-cluster singles doubles with perturbative triples (CCSD(T))
    (only for unrestricted (UHF) reference wavefunctions)
  * Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
 .
 Additionally, it can compute energies for the following methods:
  * Closed/open shell Moeller-Plesset perturbation theory (MP2)
  * Spin-component scaled MP2 theory (SCS-MP2)
  * Fourth order Moeller-Plesset perturbation theory (MP4)
  * Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
  * Multireference configuration-interaction (MRCI)
  * Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
  * Closed-shell Density-fitted Coupled-cluster singles doubles with
    perturbative triples (DF-CCSD(T))
  * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
  * Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
  * Mukherjee Multireference coupled-cluster singles doubles with perturbative
    triples theory (mk-MRCCSD(T))
  * Second order algebraic-diagrammatic 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 (DMRG-SCF) and CI (DMRG-CI)
 .
 Further features include:
  * Flexible, modular and customizable input format via python
  * Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and
    mk-MRCC methods
  * Utilization of molecular point-group symmetry to increase efficiency
  * Internal coordinate geometry optimizer
  * Harmonic frequencies calculations (via finite differences)
  * Potential surface scans
  * Counterpoise correction
  * One-electron properties like dipole/quadrupole moments, transition dipole
    moments, natural orbitals occupations or electrostatic potential
  * Composite methods like complete basis set extrapolation or G2/G3

psi4-data: No summary available for psi4-data in ubuntu yakkety.

No description available for psi4-data in ubuntu yakkety.

psi4-dbgsym: debug symbols for package psi4

 PSI4 is an ab-initio 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 state-of-the-art theoretical methods.
 .
 It can compute energies and gradients for the following methods:
  * Restricted, unrestricted and general restricted open shell Hartree-Fock
    (RHF/ROHF)
  * Restricted, unrestricted and general restricted open shell
    Densitry-Functional Theory, including density-fitting (DF-DFT)
  * Density Cumulant Functional Theory (DCFT)
  * Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
  * Unrestricted Moeller-Plesset perturbation theory (MP2)
  * Orbital-Optimized MP2 theory (OMP2)
  * Third order Moeller-Plesset perturbation theory (MP3)
  * Orbital-Optimized MP3 theory (OMP3)
  * Coupled-cluster singles doubles (CCSD)
  * Coupled-cluster singles doubles with perturbative triples (CCSD(T))
    (only for unrestricted (UHF) reference wavefunctions)
  * Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
 .
 Additionally, it can compute energies for the following methods:
  * Closed/open shell Moeller-Plesset perturbation theory (MP2)
  * Spin-component scaled MP2 theory (SCS-MP2)
  * Fourth order Moeller-Plesset perturbation theory (MP4)
  * Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
  * Multireference configuration-interaction (MRCI)
  * Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
  * Closed-shell Density-fitted Coupled-cluster singles doubles with
    perturbative triples (DF-CCSD(T))
  * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
  * Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
  * Mukherjee Multireference coupled-cluster singles doubles with perturbative
    triples theory (mk-MRCCSD(T))
  * Second order algebraic-diagrammatic 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 (DMRG-SCF) and CI (DMRG-CI)
 .
 Further features include:
  * Flexible, modular and customizable input format via python
  * Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and
    mk-MRCC methods
  * Utilization of molecular point-group symmetry to increase efficiency
  * Internal coordinate geometry optimizer
  * Harmonic frequencies calculations (via finite differences)
  * Potential surface scans
  * Counterpoise correction
  * One-electron properties like dipole/quadrupole moments, transition dipole
    moments, natural orbitals occupations or electrostatic potential
  * Composite methods like complete basis set extrapolation or G2/G3