mopac 22.1.1-2 source package in Ubuntu
Changelog
mopac (22.1.1-2) unstable; urgency=medium
* debian/patches/disable_failing_tests.patch: New patch, disables a test case
that fails on i386.
-- Michael Banck <email address hidden> Sun, 04 Feb 2024 16:40:40 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Noble | proposed | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mopac_22.1.1-2.dsc | 1.9 KiB | a77a0dfb7db51622e61efa8358fceaa737de02fa3396b247a4da4ee8959e9f5f |
| mopac_22.1.1.orig.tar.xz | 10.0 MiB | 475d78e0402118ab9974ba5c06ab1071f08d7e901e06904ad94831be520771be |
| mopac_22.1.1-2.debian.tar.xz | 3.5 KiB | 9e22cbbb723322db75c7c075c6a01e930a217a15ee6f1558b9dceb6ed9cd6dda |
Available diffs
- diff from 22.1.0-1 to 22.1.1-2 (5.6 KiB)
No changes file available.
Binary packages built by this source
- mopac: Molecular Orbital PACkage (MOPAC)
MOPAC is a general-purpose semiempirical molecular orbital package for the
study of solid state and molecular structures and reactions.
.
The semiempirical Hamiltonians MNDO, AM1, PM3, PM6, RM1, MNDO-d and PM7 are
used in the electronic part of the calculation to obtain molecular orbitals,
the heat of formation and its derivative with respect to molecular geometry.
.
Using these results MOPAC calculates the vibrational spectra, thermodynamic
quantities, isotopic substitution effects and force constants for molecules,
radicals, ions, and polymers. For studying chemical reactions, a transition
state location routine and two transition state optimizing routines are
available. For users to get the most out of the program, they must understand
how the program works, how to enter data, how to interpret the results, and
what to do when things go wrong.
- mopac-dbgsym: debug symbols for mopac
