psicode 3.4.0-6 source package in Ubuntu

Changelog

psicode (3.4.0-6) unstable; urgency=medium

  * debian/patches/13_713570_gcc-4.8_ftbfs.patch: New patch, addresses a build
    error with gcc-4.8 (see #713570).
  * debian/control (libpsi3-dev): New package.
  * debian/psi3.install: New file.
  * debian/libpsi3-dev: Likewise.
  * debian/rules (override_dh_auto_install): Adjusted.

 -- Michael Banck <email address hidden>  Sat, 12 Sep 2015 14:17:43 +0200

Upload details

Uploaded by:
Debichem Team on 2015-09-15
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Xenial release on 2015-10-25 universe science

Downloads

File Size SHA-256 Checksum
psicode_3.4.0-6.dsc 2.0 KiB 88526311130dcc3adb29aee31b15fb66ac918db6017f403bfc06af6a18d41471
psicode_3.4.0.orig.tar.gz 7.1 MiB c87a7f63cb4e34bfd1a8b3731474eb417d9933338327143415a985bcedb619d4
psicode_3.4.0-6.debian.tar.xz 11.1 KiB 585737edaf2d7436be957342be60a676c0d2d5edd9ee55c6336ddb80f95d3027

Available diffs

No changes file available.

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