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doc/H03-May-2022-4,5873,316

include/H22-Mar-2006-205100

lib/H03-May-2022-72,01870,199

src/H22-Mar-2006-871,733725,648

CHANGESH A D22-Mar-200610 KiB251210

CITATIONH A D22-Mar-20061 KiB3021

COPYINGH A D06-Aug-200117.6 KiB340281

COPYING.LIBH A D06-Aug-200124.7 KiB

LICENSEH A D06-Aug-20011.3 KiB3123

MakefileH A D07-Jun-20052 KiB8863

READMEH A D19-Aug-20051.8 KiB4836

aclocal.m4H A D22-Mar-2006692 1713

configureH A D03-May-2022949.5 KiB30,56625,199

configure.inH A D22-Mar-200642.9 KiB1,8381,635

README

1
2             The Massively Parallel Quantum Chemistry Program
3                                 MPQC 2.3
4
5DESCRIPTION
6===========
7
8  MPQC computes the properties of molecules, ab initio, on a wide variety of
9computer architectures.
10
11  MPQC can compute closed shell and general restricted open shell
12Hartree-Fock energies and gradients, density functional theory energies and
13gradients, second order open shell perturbation theory (OPT2[2]) and
14Z-averaged perturbation theory (ZAPT2) energies, and second order closed
15shell Moeller-Plesset perturbation theory (MP2) energies and gradients.
16Closed shell energies using (ABS) MP2-R12 are also supported.  It also
17includes an internal coordinate geometry optimizer.
18
19  MPQC runs on Unix compatible workstations, symmetric multi-processors,
20and parallel computers.
21
22LICENSE
23=======
24
25  This software is distributed under the GNU General Public License or the
26GNU Library General Public License, as documented in each file.  The the US
27Government retains a limited license in some of the code, as prescribed in
28AL 91-7.  See the files LICENSE and LICENSE.LIB for details and additional
29information.
30
31DISCLAIMER
32==========
33
34  There is no warranty for the program, to the extent permitted by
35applicable law.  Except when otherwise stated in writing the copyright
36holders and/or other parties provide the program "as is" without warranty
37of any kind, either expressed or implied, including, but not limited to,
38the implied warranties of merchantability and fitness for a particular
39purpose.  The entire risk as to the quality and performance of the program
40is with you.  Should the program prove defective, you assume the cost of
41all necessary servicing, repair or correction.
42
43COMPILING AND RUNNING
44=====================
45
46 There are instructions for downloading, compiling, and running MPQC at
47http://www.mpqc.org
48