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Hash: SHA1
Format: 1.8
Date: Fri, 23 Sep 2016 22:02:40 +0200
Source: psi4
Binary: psi4 psi4-data
Architecture: source
Version: 1:1.0-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-de...@lists.alioth.debian.org>
Changed-By: Michael Banck <mba...@debian.org>
Description:
psi4 - Quantum Chemical Program Suite
psi4-data - Quantum Chemical Program Suite (data files)
Changes:
psi4 (1:1.0-1) unstable; urgency=medium
.
* New upstream stable release. Changes since beta5 include:
+ CASSCF and DF-CASSCF energies.
+ DF-CCSD gradients
+ DF/CD-orbital optimized MP2
+ X2C scalar relativistic corrections
* debian/patches/psi4rc-changes.patch: Removed, no longer needed.
* debian/patches/chemps_1_7_support.patch: Likewise.
* debian/patches/relax_dmrg_caspt2_test.patch: Refreshed.
* debian/patches/default_data_directory.patch: Likewise.
Checksums-Sha1:
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93b018fe44e5f1d1411d6162f0e1c9e6d0471e7d 128554204 psi4_1.0.orig.tar.gz
66aa0f7754f11daa4cab624ef6d2197c70a5c248 9180 psi4_1.0-1.debian.tar.xz
Checksums-Sha256:
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psi4_1.0-1.dsc
5eddeaa3f915a12e459d5dc7477cd12c8c6b6f976a066e444a1db0e5c35026b0 128554204
psi4_1.0.orig.tar.gz
97e6dda1e3c2c1db623a302c753b7f952ee6a27cefad563f4bbabea4671ab92f 9180
psi4_1.0-1.debian.tar.xz
Files:
87e0110fd716fe829b4c12ee2afcf316 2260 science optional psi4_1.0-1.dsc
5fa531bc8d862a1503c8817d3a128331 128554204 science optional
psi4_1.0.orig.tar.gz
fe300f71c867ce3eb5a7fb2a72cd8031 9180 science optional psi4_1.0-1.debian.tar.xz
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