Augmented basis sets

[renu bala]

Dear Dirac authors,

I want to use the augmented basis sets for the atoms (say Ca) for which augmented basis set is not available in the basis set directory.

Is it possible to generate and print the augmented basis sets with Dirac ?

Thank you.

With regards,

Renu

[Radovan Bast]

dear Renu,

yes it is. have a look here: http://diracprogram.org/doc/release-17/tutorials/augmentation.html and also at test/basis_automatic_augmentation.

please do not hesitate to ask if it is not clear and we will clarify.

best greetings,

  radovan

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[renu bala]

   Dear Radovan,
  
   Thank you for your reply.

   If I use single augmentation (aug-dyall.v4z) , It ends with the error that Basis "aug-dyall.v4z" doesn't exist.
   But by using doubly augmented basis set (d-aug-dyall.v4z), I got the result.
   I have attached both the output files herewith.

  Further, How I can print the basis set in the output file ?

  Thanks & regards,
  Renu

[renu bala]

   Sorry, I forgot to attach the output file for single augmented basis set in my previous email.

[Pi Haase]

Dear Renu, 

The single augmented basis sets need an "s" as well; s-aug-dyall.v4z.

I don't know if you can print the basis set in the output file, but you can fetch the MNF.INP file from scratch which contains the (augmented) basis set by adding:

--get "MNF.INP=my_MNF.INP"

to the pam command. "my_MNF.INP" is the name that the file will get in your working directory - you can call it what you want. 

Best wishes, 

Pi

[renu bala]

   Dear Hasse,

   Thank you!

[renu bala]

  Dear Hasse,

   The suggestion given by you works well for Dyall basis set but for Dunning basis set (say cc-pVQZ for Ca)
   it ends with the error "s- is an unknownaugmentation level".

   Please find the attached output file for further details.

[Visscher, L.]

Dear Renu,

For these Duuning sets you don't need that option because  augmented sets are listed explicitly in the basis set directory: aug-cc-pVQZ.

Luuk

<Ca_Ca_aug-QZ.out>