Gaussian galaxy-input

From UFRC
Revision as of 14:24, 30 June 2017 by Moskalenko (talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search


%nproc=4
%mem=900mb
!walltime=11:00:00

#P HF/6-31G(d) scf=tight

test1 HF/6-31G(d) sp formaldehyde

0 1
C1
O2  1  r2
H3  1  r3  2  a3
H4  1  r4  2  a4  3  d4

r2=1.20
r3=1.0
r4=1.0
a3=120.
a4=120.
d4=180.