psicode 3.4.0-6build3 source package in Ubuntu

Changelog

psicode (3.4.0-6build3) cosmic; urgency=medium

  * No-change rebuild for libgfortran soname change.

 -- Matthias Klose <email address hidden>  Tue, 17 Jul 2018 12:21:18 +0000

Upload details

Uploaded by:
Matthias Klose on 2018-07-17
Uploaded to:
Cosmic
Original maintainer:
Debichem Team
Architectures:
any
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Eoan release on 2019-04-18 universe science
Disco release on 2018-10-30 universe science
Cosmic release on 2018-07-17 universe science

Downloads

File Size SHA-256 Checksum
psicode_3.4.0.orig.tar.gz 7.1 MiB c87a7f63cb4e34bfd1a8b3731474eb417d9933338327143415a985bcedb619d4
psicode_3.4.0-6build3.debian.tar.xz 11.3 KiB 3a6b174e5cdd4b3f9c5024e0e9ef7eb1fe79332a75f83555926b5f9e704ff7e0
psicode_3.4.0-6build3.dsc 2.1 KiB 38d4a24cc47c9d49d14736235cc239a5bbb12e028ae17c7eab45325f08515ee8

Available diffs

View changes file

Binary packages built by this source

libpsi3-dev: Quantum Chemical Program Suite (Development Libraries)

 PSI3 is an ab-initio quantum chemistry program. It is especially designed to
 accurately compute properties of small to medium molecules using highly
 correlated techniques.
 .
 This package contains the static libraries and header files.

psi3: Quantum Chemical Program Suite

 PSI3 is an ab-initio 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 Hartree-Fock (RHF/ROHF)
    (including analytical hessians for RHF)
  * Closed shell Moeller-Plesset pertubation theory (MP2)
  * Complete active space SCF (CASSCF)
  * Coupled-cluster singles doubles (CCSD)
  * Coupled-cluster 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 Hartree-Fock (UHF)
  * Closed/open shell Moeller-Plesset pertubation theory (MP2)
  * Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
    scaled MP2 theory (SCS-MP2)
  * Multireference configuration-interaction (MRCI)
  * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
  * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
  * Multireference coupled-cluster singles doubles (MRCCSD)
  * Closed shell and general restricted open shell equation-of-motion coupled-
    cluster singles doubles (EOM-CCSD)
 .
 Further features include:
  * Flexible, modular and customizable input format
  * Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
    MRCCSD methods
  * Internal coordinate geometry optimizer
  * Harmonic frequencies calculations
  * One-electron properties like dipole/quadrupole moments, natural orbitals,
    electrostatic potential, hyperfine coupling constants or spin density
  * Utilization of molecular point-group symmetry to increase efficiency

psi3-dbgsym: debug symbols for psi3