Question about basis set file format

[Ronald Bakus]

Hello everyone,

Hopefully this isn't a silly question.  I'm having a little trouble finding an answer to my questions (at bottom) in the documentation, so I figured I'd ask it here:  

Background: I'm looking to create and use a basis set file based on the minimally augmented basis set developed by  Zheng, Xu, and Truhlar.  They are not available on BSE, so I converted from their g94 formatted files (posted to umn.edu) to nwchem format using the BSE python script, but nwchem doesn't seem to like the output.  My input file calls the basis set file by:

* geometry def and other setup *

basis "ma-svp" spherical
   * library "ao basis" file /home/pi/nwchem_work/basis_sets/ma-svp.nw
 end

 set "ao basis" "ma-svp"

* task settings*

But I get an error:

bas_tag_lib: failed to locate basis c_ao basis in file /home/pi/nwchem_work/basis_sets/ma-svp.nw
 bas_tag_lib: no such basis available                   0

So my questions are:

1) Are the formats for basis sets included in input files different than the format when its a external file?  Looking at the library files included in nwchem, I think the answer is 'yes'?

2) Can external files that contain basis sets also include the ECP's, or do they need to be split over two different files?

3) How can I fix the files so they are read just fine?

Attached full input file and basis set file.

[Edoardo Aprà]

You need to both modify the input file and basis library file (both content and name)

1. This is the change for the input file

basis "ao basis" spherical
   * library ma-svp file /home/pi/nwchem_work/basis_sets/
 end

2. The  basis library file should be named ma-svp (as the basis set name) and the content is slightly different, as in the attached file

[Edoardo Aprà]

By the way, I believe the input geometry is in angstrom, therefore you should remove the keywords "units au"

[Ronald Bakus]

Thanks for getting back to me Edoardo.  Just to be sure that I'm understanding correctly, for basis set files:

1) They should have no extension.

2) The definition for the library line goes "[element] library [filename] file [directory path]", and not [element] library [filename] file [path to file] ,correct?

3) In the basis set file, every element's definition must have a preamble of form:

basis "[element symbol]_[basis set name]"

And this is different from how they are defined in an input file, i.e. if you were just pasting the orbitals into the input file, correct?

4) What about the ECP's that were in the basis set that I linked in the original post? Can they be part of the same file, or do they need to be in a separate file?

Thank you,

Ron

[Edoardo Aprà]

4)

That seem to be the standard def2-ecp basis set.

You can simply add the following input lines to your input file without the need of an extra ecp library file

ecp

  Pt library def2-ecp

end

https://nwchemgit.github.io/ECP.html#scalar-ecps