If I import an external basis set, then I would like to decontract it by add -decon
to the defined name, for example
molecule h2 {
0 1
H
H 1 r
r = 0.7414
}
basis mb {
[aug-cc-pVDZ-DK-def]
spherical
****
H 0
S 4 1.00
13.0100000 0.0196977
1.9620000 0.1379911
0.4446000 0.4781418
0.1220000 0.5012326
S 1 1.00
0.1220000 1.0000000
S 1 1.00
0.0297400 1.0000000
P 1 1.00
0.7270000 1.0000000
P 1 1.00
0.1410000 1.0000000
****
assign H aug-cc-pVDZ-DK-def
}
basis mb2 {
[aug-cc-pVDZ-DK-def-d]
spherical
****
H 0
S 1 1.00
13.0100000 1.0000000
S 1 1.00
1.9620000 1.0000000
S 1 1.00
0.4446000 1.0000000
S 1 1.00
0.1220000 1.00000
S 1 1.00
0.0297400 1.0000000
P 1 1.00
0.7270000 1.0000000
P 1 1.00
0.1410000 1.0000000
****
assign H aug-cc-pVDZ-DK-def-d
}
set {
reference rhf
relativistic dkh
dkh_order 2
scf_type pk
basis mb
basis_relativistic mb-decon
}
set scf scf_initial_accelerator none
energy('hf')
I got by PSI4 1.6.1
BasisSet::construct: Unable to find a basis set for atom 1 for key DECON among: !
! Shell Entries: ['H'] !
! Basis Sets: [('MB-DECON', 'MB', <function BasisSet.decontract at !
! 0x2afbd1901d30>)]
So do I have to write some script/manually for doing so?