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Re: Transition metals and input files

Antonio De Crisci
antonio.decrisci@utoronto.ca


So just a follow up. I made an external file which defines the basis functions for each of the different atoms in my molecule instead of EACH atom. This comes in handy especially if there is an interruption in the calculation.

Here is my input header:

$BASIS EXTFIL=.TRUE. GBASIS=CUSTOMPT $END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MAXIT=9999 $END
$SYSTEM TIMLIM=142560 MEMORY=187976128 $END
$GUESS PRTMO=.TRUE. $END
$SCF DIRSCF=.TRUE. $END
$STATPT OPTTOL=0.0001 NSTEP=9999 STPT=.TRUE. $END

and just below this are the coordinates to my atoms and the ECP section. I ran the calculation (not to completion) and everything proceeds smoothly, no error messages at all and the out file re-writes the basis set for each atom so can double check to see I did everything correctly.

However, what about the ECP section? I have placed the ECP section in the input file just below the $DATA section after the $END as:

$ECP
Pt-ECP GEN   60   5
 1           ----- H POTENTIAL            -----
         0.000000000      2              1.000000000      
 2           ----- S-H POTENTIAL            -----
       579.223861000      2             13.428651000      
        29.669491000      2              6.714326000      
 2           ----- P-H POTENTIAL            -----
       280.860774000      2             10.365944000      
        26.745382000      2              5.182972000      
 2           ----- D-H POTENTIAL            -----
       120.396444000      2              7.600479000      
        15.810921000      2              3.800240000      
 1           ----- F-H POTENTIAL            -----
        24.314376000      2              3.309569000      
 1           ----- G-H POTENTIAL            -----
       -24.218675000      2              5.277289000      
C-ECP NONE
H-ECP NONE
P-ECP NONE
$END

I ask this because in the output file, there is no mention of an ECP being used and I just want to make that it is using ECP on Pt only. The extfil has the Pt basis set, but not the ECP values. Should the ECP section be in the extfil?

As it stands now, this is a working input and I just wanted to make sure its applying ECP to Pt.

Thanks for your time.

Anthony

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