Hey community,
for my bachelor thesis I was trying to calculate energies (SCF and MP2) from different molecules after changing one bending angle. The problem is that after running my define script for my molecule the other angles were also changed. This causes unintentional energies and I think that the problem come about when I use the ired command to get redundant internals. Is there a way to get redundant internals without changing the angles or a way to freeze the angles before using the ired command.
Thank you!
AndrijaG
This is my define_script:
a coord
idef
f bend 2 3 1
iman
%s #changing the angle to the required value
ired
*
b all def2-TZVPP
*
eht
y
0
y
scf
conv
8
iter
300
prop
esp
y
*
mp2
freeze
*
cbas
b all def2-TZVPP
*
denconv
0.1E-07
*
*