Dear Molpro users,<br>
<br>
Recently, I have some problems with calculation MCSCF by adding keyword
RESTRICT. I tried to do PEMCSCF for BeH2. From the manual,
I think if I put keyword: restrict,-1,-1,orb1,orb2,.... The
program should omit
singly excited configurations in that orbital. After I calculated
it, I got the same energy as the one without restrict keyword.
The result energies should be different, isn't it? Did I do
anything wrong? My input is following.<br>
<br>
***,BeH2PE<br>
file,2,beh2pe.wfu<br>
geometry={<br>
Be;<br>
H1,Be,r1;<br>
H2,Be,r1,H1,theta;<br>
}<br>
r1=2.52955373<br>
theta=180.00<br>
basis=vdz<br>
<br>
hf;<br>
config;<br>
wf,6,1,0;<br>
orbprint,nvirt=3<br>
<br>
multi;<br>
occ,3,0,0,0,2,0,0,0;<br>
core,1,0,0,0,0,0,0,0;<br>
wf,6,1,0;<br>
restrict,-1,-1,2.1,1.5,3.1,2.5;<br>
print,ref<br>
<br>
Best Regards,<br>
Panida S.<br>