water Absorption ex

From NWChem

Viewed 323 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 8
Posts 17
dear all, would you kindly help me to understand the meaning of that command step by step?


fft1d -d50 -z -p50000 < x.dat | rotate_fft > xw.dat
fft1d -d50 -z -p50000 < y.dat | rotate_fft > yw.dat
fft1d -d50 -z -p50000 < z.dat | rotate_fft > zw.dat

the firs step I run this:
octave -q fft1d.m x.dat > out1.dat

out1 is F.T of x.dat

but how can I run rotate python code? what is next step for reach xw.dat production?

looking forward to receiving your commands.

with all the best
F


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC