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Re^3: ECP Basis set in external file

Alex Granovsky
gran@classic.chem.msu.su


Hi,

Lesson 3 of the "Tutorial" section could be of some help to you.

>What's wrong with using #libdir ./mydirectory in the beginning of file and @filename.bas for inserting basis for current atom?

There is nothing wrong with this. However, please take in mind
that relative paths are relative to the Firefly's scratch directory.

Regards,
Alex Granovsky

On Mon Jan 24 '11 6:44pm, Denis Zavelev wrote
---------------------------------------------
>Hi, Roman!

>Thanks for the answer.

>Yes, I see this script. I'll probably use it.
>I found external_bases_ecp_examples.zip (probably from this forum or maybe from other one) with some .inp files.
>Thus I decided to store non-standart basis sets and ECPs in separate files like in prep_example.inp but it didn't work, so I tried to compute prep_example.inp (of course, I've copied all the files needed) but I got "ERROR READING VARIABLE SCFAC".
>What's wrong with using #libdir ./mydirectory in the beginning of file and @filename.bas for inserting basis for current atom?

>Another problem...
>Assume one has to use external basis (defined in basis.lib) for several atoms and build-in basis for other ones.
>How to make correct .inp file?
>Using $BASIS EXTFIL=.t. $END and basis names in $DATA group gives error.
>Of course, it's possible to omit $BASIS group and just add all non-standard basis sets in $DATA group, but is this the only way?


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