Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

SLAPAF keywords for MCKINLEY (and general invoked module keywording)

Dear Users,

How do I pass module-specific keywords to invoked modules?

In particular, I have in mind making MCKINLEY call SLAPAF with a CART keyword.

&SLAPAF; CART does the job, but &MCKINLEY; CART does not - cuz CART is not a MCKINLEY keyword.
&SLAPAF; CART ; &MCKINLEY; CART results in Cartesian gradients (the first part), but then vibrations are still done in internals. 

So, what do I do?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: SLAPAF keywords for MCKINLEY (and general invoked module keywording)

You can't. What you can do is call SLAPAF directly, instead letting MCKINLEY do it for you:

> do while
&SLAPAF                                                                                           
  Numerical
  Iterations = 0
  Thermochemistry
>end do

But if what you want is to obtain the full 3N set of frequencies (including rotations and translations) instead of the 3N-6 pure vibrations, I don't that will help. For that you can just add "VarT ; VarR" in GATEWAY.

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

Re: SLAPAF keywords for MCKINLEY (and general invoked module keywording)

Thanks.

Is this a new functionality?

My version (24.02, 455-gff0b5d1cb-dirty) does not like it:

 >>>>> Input file for module SLAPAF  <<<<<
Numerical
Iterations
0
Thermochemistry
 ******   Error  *******
End of input

Edit: today's 334-gcea4da31a also does not like it .

Last edited by andrewshyichuk (2024-09-30 15:20:34)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: SLAPAF keywords for MCKINLEY (and general invoked module keywording)

Sorry, I just copied sloppily. It should be a block ended by "End of PT". The syntax is in the documentation: "The keyword must be followed by different entries containing the Rotational Symmetry Number, the Pressure (in atm), and one entry per Temperature (in K) for which the thermochemistry will be calculated." You can skip it if just want the frequencies and no thermochemistry.

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

Re: SLAPAF keywords for MCKINLEY (and general invoked module keywording)

It worked wonders! No imaginary frequencies at all.