|
|
|
|
| 10:39:03 PM PDT - Mon, Aug 29th 2016 |
|
Hi all, is my first post, they could help with the following.
They could explain how to use semiempirical methods in NWChem?
Currently I am working with organic molecules, and want to use these methods to calculate UV-Vis.
But I want to use the best semiempirical methods. How could I write my input file to calculate for example, this molecule of chalcone:
30
C -6.47890 9.19635 -0.91987
C -7.56567 9.35930 -1.78507
C -5.19982 8.93517 -1.43065
C -7.38671 9.27195 -3.16732
C -5.03361 8.88165 -2.81671
C -6.11665 9.03677 -3.69299
H -6.63333 9.27107 0.15620
H -8.55536 9.55799 -1.37738
H -8.23777 9.40162 -3.83331
H -5.97730 8.99028 -4.77129
C -4.10904 8.74269 -0.45031
C -3.27901 7.51651 -0.58293
O -3.98238 9.53613 0.47405
C -2.17251 7.38583 0.16359
H -3.60071 6.74305 -1.27008
C -1.29216 6.21171 0.11182
H -1.88787 8.16462 0.86975
C -0.97861 5.56348 -1.09059
C -0.70056 5.75799 1.29773
C -0.11493 4.46496 -1.10029
C 0.45260 4.01160 0.08865
C 0.16289 4.65974 1.28729
H -1.38715 5.91296 -2.03605
H 0.12100 3.96991 -2.03882
H 1.12700 3.15934 0.07970
H 0.61129 4.31396 2.21502
H -0.91221 6.25301 2.24319
N -3.72185 8.71145 -3.39830
O -2.88362 9.59150 -3.17594
O -3.54279 7.69198 -4.07715
_____________________________________
Currently my input files for DFT calculation are as follows:
echo
start H2
memory 12000 mb heap 4000 mb stack 4000 mb
title "Title"
charge 0
geometry units angstroms print
load format xyz H2.xyz
end
basis
* library 6-31G*
end
dft
xc b3lyp
mult 1
end
driver
maxiter 200
xyz o-nch
end
task dft optimize
title "Frequency"
task dft freq
_______________________________________
I appreciate your fast response.
Daniel
|
|