GAMESS_DFTB3-SMD_opt.inp

 !GAMESS input file for DFTB3/SMD optimization
 $contrl runtyp=optimize icharg=1 nprint=-5 nzvar=1 $end
 $system mwords=20 $end
 $zmat dlc=.t. auto=.t. $end
 $scf npunch=0 $end
 $statpt nstep=200 opttol=0.0005 $end
 $pcm solvnt=water smd=.t. $end
 $system modio=31 $end
 $basis gbasis=dftb $end
 $dftb ndftb=3 dampxh=.t. dampex=4.0 $end

 $DATA

C1
C      6.0     -1.8063000000   -1.2924000000   -0.0445000000
C      6.0     -1.0780000000   -0.2254000000    0.7506000000
N      7.0     -0.2377000000    0.6550000000   -0.1511000000
C      6.0      0.2631000000    1.8719000000    0.5865000000
C      6.0      0.8545000000   -0.0410000000   -0.9379000000
C      6.0      1.8742000000   -0.7334000000   -0.0533000000
H      1.0     -2.5075000000   -1.8263000000    0.6051000000
H      1.0     -2.3775000000   -0.8550000000   -0.8696000000
H      1.0     -1.1151000000   -2.0341000000   -0.4553000000
H      1.0     -0.4290000000   -0.6539000000    1.5200000000
H      1.0     -1.8108000000    0.4301000000    1.2341000000
H      1.0     -0.8844000000    1.0236000000   -0.8618000000
H      1.0      0.8360000000    2.4862000000   -0.1130000000
H      1.0      0.8805000000    1.5476000000    1.4275000000
H      1.0     -0.6071000000    2.4313000000    0.9406000000
H      1.0      1.3342000000    0.7244000000   -1.5579000000
H      1.0      0.3685000000   -0.7516000000   -1.6131000000
H      1.0      2.6558000000   -1.1818000000   -0.6757000000
H      1.0      1.4244000000   -1.5399000000    0.5326000000
H      1.0      2.3623000000   -0.0355000000    0.6327000000
 $END


 $dftb hubder(1)=-0.1492,-0.1535,-0.1857, $END
 $dftbsk
C C "/home/andersx/dftb/3ob-3-1/C-C.skf"
C N "/home/andersx/dftb/3ob-3-1/C-N.skf"
C H "/home/andersx/dftb/3ob-3-1/C-H.skf"
N C "/home/andersx/dftb/3ob-3-1/N-C.skf"
N N "/home/andersx/dftb/3ob-3-1/N-N.skf"
N H "/home/andersx/dftb/3ob-3-1/N-H.skf"
H C "/home/andersx/dftb/3ob-3-1/H-C.skf"
H N "/home/andersx/dftb/3ob-3-1/H-N.skf"
H H "/home/andersx/dftb/3ob-3-1/H-H.skf"
 $end

hubder.py

#reads GAMESS input file and appends hubder parameters and $DFTBSK group
import sys

hub = {
"Br": -0.0573,
"C": -0.1492,
"Ca": -0.0340,
"Cl": -0.0697,
"F": -0.1623,
"H": -0.1857,
"I": -0.0433,
"K": -0.0339,
"Mg": -0.02,
"N": -0.1535,
"Na": -0.0454,
"O": -0.1575,
"P": -0.14,
"S": -0.11,
"Zn": -0.03 }

for filename in sys.argv[1:]:
    isav = 10000
    read = "off"
    atoms = []
    searchlines = open(filename,'r').readlines()
    for i,line in enumerate(searchlines):
        words = line.split() # split line into words
        if len(words) < 1:
            continue
        if "$DATA" in line:
            isav = i + 2
        if i > isav:
           if words[0] not in atoms and words[0] != "$END":
               atoms.append(words[0])
           if words[0] == "$END":
               break

    line = " $dftb hubder(1)="
    for atom in atoms:
        line = line+str(hub[atom])+","
    line = line + " $END\n"
    out = open(filename,"a")
    out.write(line)
    out.write(" $dftbsk\n")
    dir = '"/home/andersx/dftb/3ob-3-1/'
    for atom1 in atoms:
        for atom2 in atoms:
            line = atom1+" "+atom2+" "+dir+atom1+"-"+atom2+'.skf"\n'
            out.write(line)
 #C C "/home/andersx/dftb/3ob-3-1/C-C.skf"
    out.write(" $end")