26.4 TaCl\(_5\) Input for an RI-DFT Calculation with ECPs

Main File control

$title
$symmetry d3h
$coord    file=coord
$atoms
ta 1                                                        \
   jbas=ta def-SVP                                          \
   basis =ta def-SVP                                        \
   ecp   =ta def-ecp
cl 2-6                                                      \
   jbas=cl def-SVP                                          \
   basis =cl def-SVP
$basis    file=basis
$ecp    file=basis
$scfmo   none   file=mos
# none : hamilton core guess will be made
# file mos will be generated by the program
$scfiterlimit       30
$scfconv        6
$energy    file=energy
$grad    file=grad
$dft
   functional b-p
   gridsize   m3
$ricore    20
$ridft
$jbas file=auxbasis
$closed shells
 a1'     1-11                                   ( 2 )
 a2'     1-2                                    ( 2 )
 e'      1-10                                   ( 2 )
 a2"     1-8                                    ( 2 )
 e"      1-4                                    ( 2 )
$end

File coord

$coord
     .00000000000000       .00000000000000       .00000000000000      ta
    2.19392179448315     -3.79998401587749       .00000000000000      cl
    2.19392179448315      3.79998401587749       .00000000000000      cl
   -4.38784358896629       .00000000000000       .00000000000000      cl
     .00000000000000       .00000000000000      4.46615918865523      cl
     .00000000000000       .00000000000000     -4.46615918865523      cl
$end

File basis

$basis
*
ta def-SVP
# ta    (7s6p5d) / [6s3p2d]     {211111/411/41}
*
   2  s
  14.400000000      .99343296745
  12.000000000     -1.6510077975
   1  s
  5.0701477302      1.0000000000
   1  s
  .86033356487      1.0000000000
   1  s
  .37158938894      1.0000000000
   1  s
  .10745336254      1.0000000000
   1  s
  .39142776556E-01  1.0000000000
   4  p
  7.4188720000      .26979695152
  5.6984100000     -.46968874449
  1.1777211960      .50905100155
  .54478533555      .52298161137
   1  p
  .22309270117      1.0000000000
   1  p
  .43100000000E-01  1.0000000000
   4  d
  3.9738796278     -.52799310714E-01
  1.4528884813      .18558319471
  .61042908544      .42959071631
  .24216276510      .43497228232
   1  d
  .87909318337E-01  1.0000000000
*
cl def-SVP
# cl    (7s5p) / [6s2p]     {211111/41}
*
   5  s
  10449.827566      .19708362484E-02
  1571.7365221      .14754727977E-01
  357.12065523      .66679112875E-01
  100.25185935      .17228924084
  30.812727554      .15883786100
   3  s
  51.923789434     -.10009298909
  5.7045760975      .60841752753
  2.3508376809      .54352153355
   1  s
  .44605124672      1.0000000000
   1  s
  .16848856190      1.0000000000
   5  p
  307.66790569     -.87801484118E-02
  72.102015515     -.63563355471E-01
  22.532680262     -.24016428276
  7.8991765444     -.47798866557
  2.8767268321     -.38515850005
   1  p
  .77459363955      1.0000000000
   1  p
  .21037699698      1.0000000000
   1  d
  .65000000000      1.0000000000
*
$ecp
*
ta def-ecp
*
  ncore =    60           lmax =     3
#        coefficient   r^n          exponent
f
          12.0179609    2           2.0178811
s-f
        1345.8806470    2          14.5464077
          36.7668062    2           7.2732038
         -12.0179609    2           2.0178811
p-f
         378.4253015    2           9.9355653
          22.2930909    2           4.9677824
         -12.0179609    2           2.0178811
d-f
         104.8839557    2           6.3473769
           8.7558481    2           3.1736885
         -12.0179609    2           2.0178811
*
$end