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Dear Reza,<br>
without disclosing the geometry, it is hardly possible to answer
this. As you had also sent it to our other<br>
molpro-email-address, I could look into it. It seems your geometry
is meant to be in Angstrom, but the default for Molpro is<br>
atomic units (Bohr). Please insert<br>
<br>
angstrom;<br>
<br>
e.g. like this:<br>
<br>
memory 1000,m<br>
angstrom;<br>
geometry={<br>
...<br>
<br>
<br>
See also manual, section 10.1 and especially 16.10.<br>
hope this helps, <br>
best wishes<br>
Klaus<br>
<br>
<div class="moz-cite-prefix">On 06/24/2016 03:04 PM, reza omidyan
wrote:<br>
</div>
<blockquote
cite="mid:176233467.10678036.1466773448081.JavaMail.zimbra@u-psud.fr"
type="cite">
<div>Dear Molpro Experts</div>
<div>I have problem with ground state geometry optimization of
CASSCF (6e,6O) /6-31G* level with molpro.</div>
<div>There are no symmetry element; thus the point group is C1.
Regardless of geometry, I have paseted other part of input and a
small pice of output:</div>
<div>--------------------------------------</div>
<div>***, hpip-40<br>
memory 1000,m<br>
geometry={<br>
}<br>
<br>
basis<br>
default,6-31G*; <br>
end<br>
hf<br>
{casscf;<br>
occ,58;<br>
closed,53;<br>
wf,110,1; <br>
}<br>
nh2=1.070567, dih5=40.311; <br>
{optg,startcmd=casscf;inactive,nh2, dih5} <br>
put,molden,nph.molden;<br>
---<br>
-------------------------------------------------------</div>
<div>the last part of out file:</div>
<div>-----------------------------------------</div>
<div>BFGS update of hessian<br>
<br>
Geometry optimization using start command=CASSCF<br>
<br>
Inactive variables: NH2 DIH5<br>
<br>
Active variables: CN3 CNH3 CC4 CCN4 DIH4 CC5<br>
CCC5 OC6 OCC6 DIH6 CC7 CCC7<br>
DIH7 HC8 HCC8 DIH8 CC9 CCC9<br>
DIH9 HC10 HCC10 DIH10 CC11 CCC11<br>
DIH11 HC12 HCC12 DIH12 CC13 CCC13<br>
DIH13 HC14 HCC14 DIH14 CC15 CCC15<br>
DIH15 HC16 HCC16 DIH16 NC17 NCC17<br>
DIH17 CN18 CNC18 DIH18 HC19 HCN19<br>
DIH19 CC20 CCN20 DIH20 HC21 HCC21<br>
DIH21 CC22 CCC22 DIH22 HC23 HCC23<br>
DIH23 CC24 CCC24 DIH24 HC25 HCC25<br>
DIH25 CC26 CCC26 DIH26<br>
<br>
Geometry written to block 1 of record 700<br>
<br>
Norm of gradient contribution is huge!<br>
Probably due to wrong coordinates.<br>
----------------------------------------------------------------------------------------------</div>
<div>I am wonderning if somthing is wrong in my input file? </div>
<div>With my appreciation for any comment or correction.</div>
<div>Sincerey: Reza</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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