Difference between revisions of "Gaussian galaxy-input"

From UFRC
Jump to navigation Jump to search
(Created page with "%nproc=1 %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 ...")
 
 
(3 intermediate revisions by one other user not shown)
Line 1: Line 1:
%nproc=1
+
[[Category:Galaxy]][[Category:Software]]
 +
 
 +
<pre>
 +
%nproc=4
 
%mem=900mb
 
%mem=900mb
 
!walltime=11:00:00
 
!walltime=11:00:00
Line 19: Line 22:
 
a4=120.
 
a4=120.
 
d4=180.
 
d4=180.
 +
 +
</pre>

Latest revision as of 14:24, 30 June 2017


%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.