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Dear Takao Kobayashi,<br>
<br>
in your calculation you request Molpro to read an external potential
file (initial.pot) and to save it in record 5601.2. The problem is
the following: in the external ASCII file (initial.pot) the record
is set to 5600.2. You may easily check that as you can read the file
(see the line starting with "Record for saving SURF results:"). Your
option (save=5601.2) in the disk directive of the surf program will
simply be overwritten by this. Once you want to store this potential
in a different record, you have to alter the record number in the
external ASCII file (!!) to this number. I admit that this is a
cumbersome solution, but for other reasons we had to implement it
this way. Your calculation should run then without problems.<br>
<br>
Best wishes,<br>
<br>
Guntram Rauhut<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 07/08/2016 11:47 PM, molpro-user
wrote:<br>
</div>
<blockquote
cite="mid:155cc7a9922.b1ae5947108184.8912621374533344755@molpro.net"
type="cite">
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== == == == == == Forwarded message == == == == == == <br>
From : kobayashi
takao<a class="moz-txt-link-rfc2396E" href="mailto:kobayashi.takao@ms.mchc-rdsc.co.jp"><kobayashi.takao@ms.mchc-rdsc.co.jp></a><br>
To : <a class="moz-txt-link-rfc2396E" href="mailto:molpro-user@molpro.net"><molpro-user@molpro.net></a><br>
Date : Tue, 28 Jun 2016 03:28:14 +0100<br>
Subject : Is dumping SURF results into record other than
default(5600.2) unavailable?<br>
== == == == == == Forwarded message == == == == == == <br>
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<div> <br>
Dear Molpro developers and users, <br>
<br>
I am using Molpro2015. <br>
I am trying to dump SURF results into record other than
default(5600.2) <br>
by using command DISK SAVE like below: <br>
<br>
{surf,start1D=label1, <br>
disk,where=scr,save=5601.2,extern='initial.pot'} <br>
<br>
But the SURF results were saved into default record 5600.2
<br>
Are there any methods to save the SURF results into record
other than <br>
5600.2? <br>
<br>
Takao Kobayashi <br>
<br>
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<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>
********************************************************************************
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