Ubuntu
psi4 package

psi4 1:0.3-3 source package in Ubuntu

Changelog

psi4 (1:0.3-3) unstable; urgency=medium

  * debian/rules (override_dh_auto_build): Fix building of manual.
  * debian/patches/system_libint.patch: New patch, skips building of the
    internal libint and uses the system-provided one.
  * debian/control (Build-Depends): Added libint-dev.
  * debian/rules (override_dh_auto_configure): Add -DEXPLICIT_LIBS option.
  * debian/rules (override_dh_auto_install): Create example directory at start
    and install example data under debian/tmp.
  * debian/rules (override_dh_auto_install): Fix installation of HTML
    documentation.
  * debian/psi4.install: Install example psi4rc. 
  * debian/psi4-data.install: Install HTML documentation and example inputs.
  * debian/psi4-data.links: Removed.

 -- Michael Banck <email address hidden>  Thu, 01 Oct 2015 10:57:40 +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

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File Size SHA-256 Checksum
psi4_0.3-3.dsc 2.2 KiB 1742cf4b7bdf5cd60a0043971ee70a8ce52aada70904913a463ac0ef647180fa
psi4_0.3.orig.tar.gz 120.4 MiB e7f80cdab7d08344ec60485c2a403e7ffabc56758b14895c02cb194bab25ba52
psi4_0.3-3.debian.tar.xz 8.4 KiB cb777074d8594b6fbfdb836722c76d7ce41c4a9e9fe06122fbe9f11aebe485f8

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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: Quantum Chemical Program Suite (data files)

 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.
 .
 This package contains data files and the HTML documentation.

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