Problem with WF in DFT Embedding

[Supriyo Santra]

Dear Molpro users, 

 I am trying to use WF in DFT embedding with the example input file that is given in the manual, using molpro version 2018, but the job is getting terminated with the following error:

==================================

Error on EMBED directive

 Unknown parameter PROJ for set EMBED
 ? Error
 ? Input error
 ? The problem occurs in scan_inp

===================================

Input file is taken from the following link - 

https://www.molpro.net/manual/doku.php?id=projection-based_wf-in-dft_embedding (examples/embed_proj_methanol.inp)

Kindly suggest what is the reason for this error.

Thanks in advance

Supriyo Santra

[andreas...@gmail.com]

Dear Supriyo Santra,

I have just tested this example with a binary for Molpro 2018.2 and this worked fine. Which binary version are you using?

Alternatively, you could send the SHA1 number that is printed right at the beginning of the output file which shows

explicitly the commit state of your Molpro version.

I have the feeling, though, that the actual problem could be that your installation of Molpro does not read the

library files from the correct locations (maybe you have another Molpro installation on your computer?).

Make sure that this case is ruled out by following explicitly the installation instructions described on the web page:

  https://www.molpro.net/manual/doku.php?id=installation_guide

Normally then everything should be fine, but you can test explicitly whether the main path is correct by

opening the 'molpro' script that you are using for execution and look for the setting of the

MOLPRO_PREFIX variable (is set right at the beginning of the script).

Best wishes,

Andreas