Квантово-химические расчеты в программе Gaussian. Серба П.В - 26 стр.

UptoLike

ВУЗ: 

ТТИ ЮФУ | Таганрог

Составители: 

Рубрика: 

46
with that
written license.
The following legend is applicable only to US
Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government
is
subject to restrictions as set forth in subparagraphs
(a)
and (c) of the Commercial Computer Software -
Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
------------------------------------------------------
---------
Warning -- This program may not be used in any manner
that
competes with the business of Gaussian, Inc. or will
provide
assistance to any competitor of Gaussian, Inc. The
licensee
of this program is prohibited from giving any
competitor of
Gaussian, Inc. access to this program. By using this
program,
the user acknowledges that Gaussian, Inc. is engaged
in the
business of creating and licensing software in the
field of
computational chemistry and represents and warrants to
the
licensee that it is not a competitor of Gaussian, Inc.
and that
it will not use this program in any manner prohibited
above.
------------------------------------------------------
---------
75
CH PES Scan
0 2
C
H 1 R
R 0.5 40 0.05
В входном файле требуется ключевое слово Scan. Формат изменяемой
величины: символ изменяемого расстояния; начальное значение; количество
точек; шаг.
В результате расчетов будет получено:
Summary of the potential surface scan:
N R SCF
---- --------- -----------
1 0.5000 -37.34221
2 0.5500 -37.60373
3 0.6000 -37.79579
4 0.6500 -37.93718
5 0.7000 -38.04119
6 0.7500 -38.11738
7 0.8000 -38.17272
8 0.8500 -38.21230
9 0.9000 -38.23992
10 0.9500 -38.25840
11 1.0000 -38.26992
12 1.0500 -38.27612
13 1.1000 -38.27827
14 1.1500 -38.27737
15 1.2000 -38.27417
16 1.2500 -38.26927
17 1.3000 -38.26314
18 1.3500 -38.25613
19 1.4000 -38.24855
20 1.4500 -38.24064
21 1.5000 -38.23271
22 1.5500 -38.22520
23 1.6000 -38.21857
24 1.6500 -38.21299
25 1.7000 -38.20840
26 1.7500 -38.20466
27 1.8000 -38.20163

Страницы