Molcas Forum

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

How to convert NEW RasOrb file to OLD format?

Dear all,

I found openmoclas use new orb file format (INPORB 2.2). How could I convert it to format (INPORB 1.1)? I want to use molcas80 do some calculations, but molcas80 doesn't recognize new format.

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: How to convert NEW RasOrb file to OLD format?

You can use penny to convert from  INPORB 2.0 to 1.1

penny -o test.RasOrb11 -c inporb11 test.RasOrb20

To convert from INPORB 2.2 to INPORB 2.0 just do following changes:

#OCC
* OCCUPATION NUMBERS
  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00
  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00
  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00  2.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000
  2.0000  2.0000  2.0000  2.0000  2.0000

to

#OCC
* OCCUPATION NUMBERS
  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000
  2.0000  2.0000  2.0000  2.0000  2.0000

And the header

#INPORB 2.2

to

#INPORB 2.0

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

Re: How to convert NEW RasOrb file to OLD format?

Thanks a lot!