CCL:G: Gaussian ECP

 Sent to CCL by: Cory Pye [cpye-x-ap.smu.ca]
 Hello,
 You are mixing two different syntaxes for the cobalt center, both the
 "standard"nomenclature "SDD" and an explicit function. You
 should either:
 1) extract the full basis set from the EMSL site, and manually add the F
 function to it, or
 2) Add a new line for Co as in
 Co 0
 SDD
 ****
 Co 0                             <------------
 F 1 1.00
  0.1019000000D+01 0.1000000000D+01
 ****
 Co 0
 SDD
 It is possible that the arrowed cobalt might need to be replaced with the atom
 number.
 -Cory
 On Sat, 16 Jun 2012, Stephen P George spgeorge-#-ucsd.edu wrote:
 >
 > Sent to CCL by: "Stephen  P George" [spgeorge a ucsd.edu]
 > Dear CCL members,
 >
 > I am trying to run a calculation on G03 with a Co metal center.  I am using
 the SDD ECP but I wanted to add an f-polarization function to the ECP. However
 the syntax is giving me some trouble.  I was hoping a member might make
 suggestions as to how to implement this.  The inputs I have tried are shown
 below:
 >
 > %chk=PBE0SDD
 > %NProcShared=8
 > # gen pbe1pbe pseudo=read
 >
 > Molecule Name
 >
 > Atom Description
 >
 > C 0
 > 6-31G**
 > ****
 > H 0
 > 6-31G**
 > ****
 > N 0
 > 6-31G**
 > ****
 > Si 0
 > 6-31G**
 > ****
 > Co 0
 > SDD
 > F 1 1.00
 >  0.1019000000D+01 0.1000000000D+01
 > ****
 >
 > Co 0
 > SDD
 >
 >
 >
 >
 > and
 >
 >
 > %chk=PBE0SDD
 > %NProcShared=8
 > # gen pbe1pbe pseudo=read
 >
 > Molecule Name
 >
 > Atom Description
 >
 > C 0
 > 6-31G**
 > ****
 > H 0
 > 6-31G**
 > ****
 > N 0
 > 6-31G**
 > ****
 > Si 0
 > 6-31G**
 > ****
 > Co 0
 > SDD
 > ****
 >
 > Co 0
 > SDD
 > F 1 1.00
 >  0.1019000000D+01 0.1000000000D+01
 >
 >
 > The first input file just seems to crash while the second gives me an error
 that stating there are no F atoms.
 >
 > Any help would be appreciated.
 >
 > Thanks,
 > Stephen George>
 >
    *************    !  Dr. Cory C. Pye
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