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Re: two or more basis sets in calculation

Masoud Nahali
masoudnahali@gmail.com



Dear Patric

please add the following line to your input file:

$BASIS gbasis=LOOKI extfil=.t. $END

LOOKI is simply an arbitrary name.

then you should make a file called BASIS.LIB in the folder that includes your input file. The format of the BASIS.LIB file is something like the following lines:


! C,H,N: 6-31+g(d,p)
LOOKI basis set
$DATA
H LOOKI
N31        6
  S          1
    1         0.0360000000  1.00000000
  P          1
    1         1.1000000000  1.00000000
         
C LOOKI          
N31        6
  L          1
    1         0.0438000000  1.00000000  1.00000000
  D          1
    1         0.8000000000  1.00000000
         
N LOOKI          
N31        6
  L          1
    1         0.0639000000  1.00000000  1.00000000
  D          1
    1         0.8000000000  1.00000000

$END

the basis sets for the atoms could be different as you want to set them. But you should add the arbitrary name (LOOKI) in front of the atoms. There is a blank line between them and they are placed between $DATA and $END. I hope it helps. m.

--------------------
Sincerely Yours
Masoud Nahali
SUT

 






On Wed Feb 6 '13 10:48am, Patrick SK Pang wrote
-----------------------------------------------
>Dear all,

>Are there any input samples containing two or more basis sets in calculation? I want to use:
>acc-pVDZ for other atoms and one H atom,
>and cc-pVDZ for other H atoms.

>Another trial is to use:
>6-31++G(d,p) for other atoms and one H atom
>6-31G(p) for other hydrogen atoms.

>How can I prepare the input?

>Thanks!

>Patrick


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