forked from alexei-matveev/paragauss-gpl
-
Notifications
You must be signed in to change notification settings - Fork 0
/
LICENSE
64 lines (48 loc) · 2.46 KB
/
LICENSE
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
51
52
53
54
55
56
57
58
59
60
61
62
63
64
ParaGauss, a program package for high-performance computations
of molecular systems
Copyright (C) 2014
T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer,
M. Mayer, V. A. Nasluzov, U. Birkenheuer, A. Hu, A. V. Matveev,
A. V. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin,
T. Kerdcharoen, A. Woiterski, A. B. Gordienko, S. Majumder,
M. H. i Rotllant, R. Ramakrishnan, G. Dixit, A. Nikodem, T. Soini,
M. Roderus, N. Rösch
with contributions from
A. Deka, S. Parker, and D. Tittle.
This program is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License version 2 as published
by the Free Software Foundation [1].
This program is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
General Public License for more details.
[1] http://www.gnu.org/licenses/gpl-2.0.html
When using this program for any purpose you should cite it as
T. Belling, T. Grauschopf, S. Krüger, M. Mayer, F. Nörtemann, M. Staufer,
C. Zenger, N. Rösch in High Performance Scientific and Engineering Computing,
Proceedings of the International FORTWIHR Conference on HPSEC, Munich,
H.-J. Bungartz, F. Durst, und Chr. Zenger (eds.), Lecture Notes in
Computational Science and Engineering, Vol. 8, Springer Verlag,
Heidelberg, 1999, 441-455.
as well as one of the following for specific extensions:
* Covalent EPE:
A. M. Shor, E. A. Ivanova Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch;
J. Chem. Theor. Comput. 3 (2008), 2290-2300.
* Relativistic corrections:
N. Rösch, A. V. Matveev, V. A. Nasluzov, K. M. Neyman,
L. V, Moskaleva, S. Krüger in Relativistic Electronic Structure Theory -
Applications, P. Schwerdtfeger (ed.),Theoretical and Computational
Chemistry Series, Vol. 14, Elsevier, Amsterdam, 2004, 656-722.
* Solvation:
M. Fuchs, A. M. Shor, N. Rösch; Int. J. Quantum Chem. 86 (2002), 487-501.
* QM/MM:
T. Kerdcharoen, U. Birkenheuer, S. Krüger, A. Woiterski, N. Rösch;
Theor. Chem. Acc. 109 (2003), 285-297.
together with the version reference
ParaGauss Version 3.21
T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer,
M. Mayer, V. A. Nasluzov, U. Birkenheuer, A. Hu, A. V. Matveev,
A. V. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin,
T. Kerdcharoen, A. Woiterski, A. B. Gordienko, S. Majumder,
M. H. i Rotllant, R. Ramakrishnan, G. Dixit, A. Nikodem, T. Soini,
M. Roderus, N. Rösch