psi4 1:1.3.2+dfsg-5 source package in Ubuntu

Changelog

psi4 (1:1.3.2+dfsg-5) unstable; urgency=medium

  * debian/patches/numpy-1.24.patch: New patch, fixes runtime errors with
    numpy-1.24, partly taken from upstream commits 7398292 and f5b7cf9 (Closes:
    #1027216).

 -- Michael Banck <email address hidden>  Sun, 29 Jan 2023 23:46:37 +0100

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
Mantic release universe misc
Lunar release universe misc

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File Size SHA-256 Checksum
psi4_1.3.2+dfsg-5.dsc 2.3 KiB 1e236161cbc3d347016b667c18137a960280c07d0c4d162bab023bea65843d9b
psi4_1.3.2+dfsg.orig.tar.xz 18.2 MiB 57ac38f7a64f3c016cc4b7c1c2b6009e56f7bf6d334a1c50548251a365c97a36
psi4_1.3.2+dfsg-5.debian.tar.xz 17.1 KiB 6fded841fdc372d55afd333a6cabc5a5b93e3bcd66415cd0a712b65a7dbaa5ae

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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, gradients and hessians for the following methods:
  * Restricted Hartree-Fock (RHF)
 .
 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)
  * Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
  * Density-fitted Orbital-Optimized MP2 theory (DF-OMP2)
  * (Orbital-Optimized) MP3 theory (OMP3/MP3)
  * Coupled-cluster singles doubles (CCSD)
  * Density-fitted coupled-cluster singles doubles (DF-CCSD) and with
    perturbative triples (DF-CCSD(T))
  * Second-order approximate coupled-cluster singles doubles (CC2)
  * Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
 .
 Additionally, it can compute energies for the following methods:
  * Spin-component scaled MP2 theory (SCS-MP2)
  * Fourth order Moeller-Plesset perturbation theory (MP4)
  * Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
  * Density-fitted complete active space SCF (DF-CASSCF)
  * Configuration-interaction singles doubles (CISD)
  * Full configuration-interaction (FCI)
  * 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), CASPT2 (DMRG-CASPT2)
    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
  * Scalar-relativistic corrections via two-component approach (X2C)

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 psi4