← Back to branch summary

~ubuntu-branches/ubuntu/trusty/psicode/trusty

« back to all changes in this revision

Viewing changes to debian/control

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

Show diffs side-by-side

added added

removed removed

Lines of Context:
debian/control
16
16
Architecture: any
17
17
Depends: ${shlibs:Depends}, ${misc:Depends}
18
18
Description: Quantum Chemical Program Suite
19
 
 PSI3 is an ab-inito quantum chemistry program.  It is especially designed to
20
 
 compute properties of small to medium molecules using high-level ab initio
21
 
 techniques.
 
19
 PSI3 is an ab-initio quantum chemistry program.  It is especially designed to
 
20
 accurately compute properties of small to medium molecules using highly
 
21
 correlated techniques.
22
22
 .
23
23
 It can compute energies and gradients for the following methods:
24
24
  * Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
25
25
  * Complete active space SCF (CASSCF)
26
26
  * Coupled-cluster singles doubles (CCSD)
 
27
  * Coupled-cluster singles doubles with pertubative triples (CCSD(T)) 
 
28
    (only for unrestricted (UHF) reference wavefunctions)
27
29
 .
28
30
 Additionally, it can compute energies for the following methods:
29
31
  * Unrestricted open shell Hartree-Fock (UHF)
30
32
  * Closed/open shell Moeller-Plesset pertubation theory (MP2)
31
33
  * Closed shell linear R12 Moeller-Plesset pertubation theory (MP2-R12)
32
 
  * Configuration-interaction (CI)
33
34
  * Multireference configuration-interaction (MRCI)
34
35
  * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
35
 
  * Closed shell and general restricted open shell equation-of-motion CCSD
 
36
  * Second-order approximate coupled-cluster singles doubles (CC2)
 
37
  * Closed shell and general restricted open shell equation-of-motion coupled-
 
38
    cluster singles doubles (EOM-CCSD)
36
39
 .
37
 
 It also includes an internal coordinate geometry optimizer.
 
40
 Further features include:
 
41
  * Flexible, modular and customizable input format
 
42
  * Excited state calculations with the CC2, EOM-CCSD, CASSCF and MRCI methods
 
43
  * Internal coordinate geometry optimizer
 
44
  * Harmonic frequencies calculations
 
45
  * One-electron properties like dipole/quadrupole moments, natural orbitals,
 
46
    electrostatic potential, hyperfine coupling constants or spin density
 
47
  * Utilization of molecular point-group symmetry to increase efficiency