-
3
-
-
0001652762
-
-
F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 6264
-
-
Hamprecht, F.A.1
Cohen, A.J.2
Tozer, D.J.3
Handy, N.C.4
-
6
-
-
0041401966
-
-
L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
7
-
-
0000109748
-
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
11
-
-
21844445129
-
-
with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper
-
MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper.
-
MOLPRO is a Package of ab Initio Programs
-
-
Werner, H.-J.1
Knowles, P.J.2
-
13
-
-
0003990718
-
-
Cambridge, with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatikala, P.J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, P. Palmieri, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer
-
The Cambridge Analytic Derivatives Package Issue 6.5, Cambridge, 1998, developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatikala, P.J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, P. Palmieri, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su, and D. J. Tozer.
-
(1998)
The Cambridge Analytic Derivatives Package Issue 6.5
-
-
Amos, R.D.1
-
17
-
-
0033199846
-
-
Note that the HCTH/120 functional is denoted as HCTH-38 in this reference
-
C. Tuma, A. D. Boese, and N. C. Handy, Phys. Chem. Chem. Phys. 1, 3939 (1999). Note that the HCTH/120 functional is denoted as HCTH-38 in this reference.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 3939
-
-
Tuma, C.1
Boese, A.D.2
Handy, N.C.3
-
24
-
-
0003925484
-
-
IBM research laboratory, Zurich, and the MPI in Stuttgart
-
These calculations were carried out using the program CPMD version 3.0, written by J. Hutter and the group of M. Parrinello at the IBM research laboratory, Zurich, and the MPI in Stuttgart.
-
CPMD Version 3.0
-
-
Hutter, J.1
-
25
-
-
36749110571
-
-
W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982).
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 637
-
-
Swope, W.C.1
Andersen, H.C.2
Berens, P.H.3
Wilson, K.R.4
-
30
-
-
0033580290
-
-
D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999).
-
(1999)
Nature (London)
, vol.397
, pp. 601
-
-
Marx, D.1
Tuckerman, M.E.2
Hutter, J.3
Parrinello, M.4
-
31
-
-
0031034836
-
-
M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 275, 817 (1997).
-
(1997)
Science
, vol.275
, pp. 817
-
-
Tuckerman, M.E.1
Marx, D.2
Klein, M.L.3
Parrinello, M.4
-
36
-
-
0001531953
-
-
D. Frye, A. Preiskorn, G. C. Lie, and A. Clementi, J. Chem. Phys. 92, 4948 (1990).
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 4948
-
-
Frye, D.1
Preiskorn, A.2
Lie, G.C.3
Clementi, A.4
-
37
-
-
0005454338
-
-
L. M. Tack, N. H. Rosenbaum, J. C. Owrutsky, and R. J. Saykally, J. Chem. Phys. 85, 4222 (1986).
-
(1986)
J. Chem. Phys.
, vol.85
, pp. 4222
-
-
Tack, L.M.1
Rosenbaum, N.H.2
Owrutsky, J.C.3
Saykally, R.J.4
|