21.4 TaCl5 Input for an RI-DFT Calculation with ECPs
Main File control
$title
$operating system unix
$symmetry d3h
$coord file=coord
$intdef 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
$pople AO
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=7662
natoms=6
nshell=51
nbf(CAO)=122
nbf(AO)=115
dim(trafo[SAO<-->AO/CAO])=346
$scfmo none file=mos
# none : hamilton core guess will be made
# file mos will be generated by the program
$scfiterlimit 30
$scfconv 6
$thize .10000000E-04
$thime 5
$scfdamp start= .900 step= .050 min= .100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis start=0.5
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-10
maxiter=25
$optimize
internal on
cartesian off
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.1
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=grad
$forceapprox file=force
$lock off
$dft
functional b-p
gridsize m3
$last step define
$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
$intdef
# definitions of internal coordinates
1 k 1.0000000000000 stre 1 2 val= 4.38784
2 k 1.0000000000000 stre 1 5 val= 4.46616
$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
File auxbasis
$jbas
*
ta def-SVP
*
3 s
15.521335 -.493702989D+00
7.555743 .259256574D+01
3.699576 -.523168657D+01
1 s
1.820141 .262393615D+01
1 s
0.898838 .157711902D+01
1 s
0.445062 .200789711D+00
1 s
0.220729 .185974307D+00
1 s
0.109530 .765184411D-01
1 p
1.5024958 1.0
1 p
0.5629855 1.0
1 p
0.2281880 1.0
1 p
0.09507835 1.0
2 d
1.337006 .190072032D-01
0.599535 -.155214344D-01
1 d
0.280427 -.138946250D-01
1 d
0.133078 -.895263676D-02
1 f
1.1428211 1.0
1 f
0.4395465 1.0
1 f
0.1758186 1.0
3 g
1.630421 .100251139D+00
0.747093 .737448223D-01
0.349040 .276219913D-01
1 g
0.164143 .546316580D-02
*
*
cl def-SVP
*
8 s
4097.080409 .198054511D+01
1203.083193 .530973450D+01
386.280948 .132352655D+02
135.337690 .107149960D+02
51.567046 -.132565114D+01
21.261034 .271180364D+01
9.420135 .754640511D+01
4.445228 .173603618D+01
1 s
2.209399 -.140197496D+01
1 s
1.141575 .982719736D+00
1 s
0.604182 .464178589D+00
1 s
0.322378 .369336889D+00
4 p
51.8499902611 .359335506D-01
17.5847835188 -.869599318D-01
6.49227239618 .721211200D-01
2.55889114714 -.634201864D-01
1 p
1.05118767781 .264152293D-01
1 p
.437994865757 -.197670692D-01
4 d
34.705550 -.548703710D-01
10.704427 -.619019402D-02
3.568067 .337450480D-01
1.249848 -.905232209D-01
1 d
0.445360 .418680075D-01
1 f
1.1872146118 1.0000000
1 g
1.30000000 1.0000000
*
$end