File: README

package info (click to toggle)
mpqc 2.3.1-18+deb9u1
  • links: PTS, VCS
  • area: main
  • in suites:
  • size: 42,828 kB
  • sloc: cpp: 258,686; sh: 8,532; perl: 6,017; ansic: 5,491; makefile: 2,496; fortran: 1,970; lisp: 1,269; yacc: 313; lex: 177; csh: 45
file content (47 lines) | stat: -rw-r--r-- 1,855 bytes parent folder | download | duplicates (7)
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

             The Massively Parallel Quantum Chemistry Program
                                 MPQC 2.3

DESCRIPTION
===========

  MPQC computes the properties of molecules, ab initio, on a wide variety of
computer architectures.

  MPQC can compute closed shell and general restricted open shell
Hartree-Fock energies and gradients, density functional theory energies and
gradients, second order open shell perturbation theory (OPT2[2]) and
Z-averaged perturbation theory (ZAPT2) energies, and second order closed
shell Moeller-Plesset perturbation theory (MP2) energies and gradients.
Closed shell energies using (ABS) MP2-R12 are also supported.  It also
includes an internal coordinate geometry optimizer.

  MPQC runs on Unix compatible workstations, symmetric multi-processors,
and parallel computers.

LICENSE
=======

  This software is distributed under the GNU General Public License or the
GNU Library General Public License, as documented in each file.  The the US
Government retains a limited license in some of the code, as prescribed in
AL 91-7.  See the files LICENSE and LICENSE.LIB for details and additional
information.

DISCLAIMER
==========

  There is no warranty for the program, to the extent permitted by
applicable law.  Except when otherwise stated in writing the copyright
holders and/or other parties provide the program "as is" without warranty
of any kind, either expressed or implied, including, but not limited to,
the implied warranties of merchantability and fitness for a particular
purpose.  The entire risk as to the quality and performance of the program
is with you.  Should the program prove defective, you assume the cost of
all necessary servicing, repair or correction.

COMPILING AND RUNNING
=====================

 There are instructions for downloading, compiling, and running MPQC at
http://www.mpqc.org