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Re^5: How to run FF using external basis.lib with ECP basis?

Pedro Silva
pedros@ufp.edu.pt

On Thu Oct 28 '10 5:31pm, Vyacheslav wrote
------------------------------------------
>Dear Pedro,
>sorry, I don't understand you: you use part of basis set in external file and another part (ECP) in input?
>Or you mean something else?



My input file is something like:


$contrl .... ecp=read  $end
$scf .... $end
$system ... $
$basis extfil=.t. gbasis=P450 $end
$ecp
IRON  SBKJC
OXYGEN  NONE
....
....
...
...
$end
$data
C1
Fe 26.0 0.0 0.0 0.0
O 6.0 1.3 0.0 0.0
...
$end

and my BASIS.LIB is something like:


_____________________________________________________
Fe P450
SBKJC

C P450
  N31        6
  D          1
    1         0.8000000000  1.00000000

N P450
  N31        6
  D          1
    1         0.8000000000  1.00000000

O P450
  N31        6
  D          1
    1         0.8000000000  1.00000000
etc.
_________________________________________

ecp=read in the $contrl group directs FF to read the $ECP group for the core electrons requested (in my case, only those on Fe), extfil=.t. directs FF to read the BASIS.LIB file for the basis sets of all other electrons.

I hope things are clearer now

Pedro S.







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