[molpro-user] Fwd: Is dumping SURF results into record other than default(5600.2) unavailable?

[Guntram Rauhut]

Dear Takao Kobayashi,

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.

Best wishes,

     Guntram Rauhut



On 07/08/2016 11:47 PM, molpro-user wrote:
>
>
> == == == == == == Forwarded message == == == == == ==
> From : kobayashi takao<kobayashi.takao at ms.mchc-rdsc.co.jp>
> To : <molpro-user at molpro.net>
> Date : Tue, 28 Jun 2016 03:28:14 +0100
> Subject : Is dumping SURF results into record other than 
> default(5600.2) unavailable?
> == == == == == == Forwarded message == == == == == ==
>
>
>     Dear Molpro developers and users,
>
>     I am using Molpro2015.
>     I am trying to dump SURF results into record other than
>     default(5600.2)
>     by using command DISK SAVE like below:
>
>     {surf,start1D=label1,
>     disk,where=scr,save=5601.2,extern='initial.pot'}
>
>     But the SURF results were saved into default record 5600.2
>     Are there any methods to save the SURF results into record other than
>     5600.2?
>
>     Takao Kobayashi
>
>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-- 
********************************************************************************

  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 : rauhut at theochem.uni-stuttgart.de
  HTTP :   www.uni-stuttgart.de/theochem/rauhut/

********************************************************************************

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160711/cf87aebf/attachment.html>