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<font size="-1">Dear Fabian,<br>
<br>
in your attached input, you try to model the 2D terms of the
potential by the reparametrized AM1 method. As you can see in the
manual, this option is not allowed. Modeling within the PES
generation is only possible for 3D and 4D terms. Besides this your
input is missing an "abinitio" card just below the "label1" card.
See the example in section 52.9 of the manual.<br>
<br>
Best wishes,<br>
<br>
Guntram<br>
<br>
</font><br>
<div class="moz-cite-prefix">On 01/19/18 14:38, Fabian Berger wrote:<br>
</div>
<blockquote cite="mid:9f6701803a09f7f36e0af493afe9fd48@hu-berlin.de"
type="cite"> Hello everyone,
<br>
I have some problems with PES calculations within the SURF
program of
<br>
molpro. I found a related topic
<br>
(<a class="moz-txt-link-freetext" href="http://www.molpro.net/pipermail/molpro-user/2014-April/005974.html">http://www.molpro.net/pipermail/molpro-user/2014-April/005974.html</a>)
<br>
but it does not solve my problems. I got the same record error as
<br>
described in the link.
<br>
<br>
I want to do a PES calculation with df-l-ccsd(t) for 1D and AM1
for 2D
<br>
couplings. If I use a DFT method instead of the semi-empirical
method
<br>
everything works fine.
<br>
I performed a hessian calculation and a single point df-lccsd(t)
<br>
calculation and saved the domains in record 1891.2 and everything
in
<br>
the file surfdebug.wf.
<br>
<br>
Thank you in advance!
<br>
<br>
Best regards,
<br>
Fabian Berger
<br>
<br>
********************************************
<br>
The error message in .out is:
<br>
<br>
*** Long output written to logfile
/scratch/fabe/207475/molpro_vscf.log ***
<br>
Dump file changed to: surfdebug.pot
<br>
Any existing file with the same name will be overwritten...
<br>
Calculating 1D potential
<br>
? Error
<br>
? Record not found
<br>
? The problem occurs in readm
<br>
<br>
The error message in .log is:
<br>
<br>
FILE 1 RECORD 1650 OFFSET= 0. NOT FOUND
<br>
Records on file 1
<br>
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
<br>
PREV PARENT MPP_STATE
<br>
1 500 VAR 4096. 112002. df 0
<br>
0 0 1
<br>
<br>
...
<br>
*******************************************
<br>
<br>
My input is shown below:
<br>
<br>
***,TITLE
<br>
memory,488,m
<br>
<br>
file,2,surfdebug.wf
<br>
<br>
angstrom
<br>
geometry={
<br>
O, 0.02252435720000, -0.00256116440000,
-0.06269948230000
<br>
H, 0.50132694220000, -0.75770407450000,
-0.43062909720000
<br>
H, 0.50412480060000, 0.74347113890000,
-0.44527202040000
<br>
}
<br>
<br>
! PES calculation
<br>
label1
<br>
{df-hf, basis=cc-pvtz
<br>
start,atden
<br>
accu,14}
<br>
{df-lccsd(t), basis=cc-pvtz ,start=1891.2}
<br>
goto,label3
<br>
<br>
label2
<br>
semi,am1
<br>
int
<br>
rhf
<br>
goto,label3
<br>
<br>
label3
<br>
{surf,start1D=label1,sym=no,ndim=2,ngrid=8
<br>
vmult,start2D=label2
<br>
repar
<br>
disk,save=5600.2,where=home,dump='surfdebug.pot'}
<br>
<br>
<br>
! VSCF and VCI at PES
<br>
vscf,thermo=1
<br>
vci,thermo=1
<br>
_______________________________________________
<br>
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<br>
<a class="moz-txt-link-abbreviated" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>
<br>
<a class="moz-txt-link-freetext" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a>
<br>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
********************************************************************************
Apl. Prof. Dr. Guntram Rauhut
Institut f. Theoretische Chemie
Universitaet Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
Tel. : +49/(0)711/685-64405
FAX : +49/(0)711/685-64442
E-Mail : <a class="moz-txt-link-abbreviated" href="mailto:rauhut@theochem.uni-stuttgart.de">rauhut@theochem.uni-stuttgart.de</a>
HTTP : <a class="moz-txt-link-abbreviated" href="http://www.uni-stuttgart.de/theochem/rauhut/">www.uni-stuttgart.de/theochem/rauhut/</a>
********************************************************************************
</pre>
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