File: control

package info (click to toggle)
aces3 3.0.8-5.1
  • links: PTS, VCS
  • area: main
  • in suites: stretch
  • size: 775,084 kB
  • sloc: f90: 5,133,741; fortran: 381,059; ansic: 22,951; pascal: 7,515; cpp: 4,349; makefile: 1,712; csh: 292; sh: 144
file content (50 lines) | stat: -rw-r--r-- 2,257 bytes parent folder | download
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
Source: aces3
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>= 7.0.50~), csh, mpi-default-bin, gfortran, mpi-default-dev, libblas-dev, liblapack-dev
Standards-Version: 3.9.6
Homepage: http://www.qtp.ufl.edu/ACES
Vcs-Browser: http://svn.debian.org/wsvn/aces3/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/aces3/

Package: aces3
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}, aces3-data (>= ${source:Upstream-Version})
Description: Advanced Concepts in Electronic Structure III
 ACESIII is an electronic structure calculation program with a focus on
 correlated methods.  It is the parallel successor to ACESII, employing the
 Super Instruction Assembly Language (SIAL) as parallelization framework.
 Features include:
 .
 Energies, analytic gradients and analytic hessians for the following methods:
  * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
  * Second-order Moeller-Plesset pertubation theory (MP2)
 .
 Energies and analytic gradients for the following methods:
  * Coupled cluster singles and doubles (CCSD)
 .
 Additionally, it can compute energies for the following methods:
  * Coupled cluster singles and doubles with pertubative triples (CCSD(T)) 
  * Quadratic configuration-interaction singles and doubles (QCISD)
 .
 Excited states can be calculated by the following methods:
  * Qadratic configuration interaction singles and doubles
  * Coupled cluster equation-of-motion (EOM-CC)
 .
 It also includes an internal coordinate geometry optimizer.  If analytic
 gradients are not available, numerical gradients via finite differences are
 used.

Package: aces3-data
Architecture: all
Depends: ${shlibs:Depends}, ${misc:Depends}
Replaces: aces3 (<< 3.0.6-8)
Description: Advanced Concepts in Electronic Structure III
 ACESIII is an electronic structure calculation program with a focus on
 correlated methods.  It is the parallel successor to ACESII, employing the
 Super Instruction Assembly Language (SIAL) as parallelization framework.
 .
 This package contains the documentation, the basis set definitions and the
 architecture-independent compiled SIAL files.