Hi there!
The following input file works fine:
molecule {
0 6
Fe
H 1 1.678702
}
set {
reference rohf
docc [7, 0, 2, 2]
socc [2, 1, 1, 1]
scf_type pk
relativistic dkh
dkh_order 2
print_mos true
freeze_core false
}
basis{
assign Fe cc-pvdz-dk
assign H cc-pvdz-dk
}
set scf df_scf_guess false
set scf guess gwh
optimize(‘ccsd’)
But it isn’t a good idea to correlate all electrons without tight core functions. However, cc-pwCVDZ-DK isn’t defined for Fe in the basis set library.
If we manually add the basis set to the input file we get the following error:
==> Primary Basis <==
Basis Set: ANONYMOUS5A7BEBB6
Blend: ANONYMOUS5A7BEBB6
Number of shells: 22
Number of basis function: 64
Number of Cartesian functions: 74
Spherical Harmonics?: true
Max angular momentum: 3
Traceback (most recent call last):
File “/home/ndyonker/bin/psi4/bin/bin/psi4”, line 260, in
exec(content)
File “”, line 268, in
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/driver.py”, line 1054, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/driver.py”, line 606, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 790, in select_ccsd_gradient
return func(name, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 2296, in run_ccenergy_gradient
ccwfn = run_ccenergy(name, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 2244, in run_ccenergy
ref_wfn = scf_helper(name, **kwargs) # C1 certified
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 1273, in scf_helper
functional=ref_func)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 1040, in scf_wavefunction_factory
puream=wfn.basisset().has_puream())
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/p4util/python_helpers.py”, line 68, in pybuild_basis
key, resolved_target, fitrole, other, return_atomlist=return_atomlist)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/qcdb/libmintsbasisset.py”, line 661, in pyconstruct
return_atomlist=return_atomlist)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/qcdb/libmintsbasisset.py”, line 801, in construct
filename = cls.make_filename(basgbs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/qcdb/libmintsbasisset.py”, line 1359, in make_filename
basisname = basisname.lower()
AttributeError: ‘NoneType’ object has no attribute ‘lower’
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
If I add a cc-pwcvdz-dk.gbs file to the basis set library (though chances are high I am doing this incorrectly), I get
gradient() will perform analytic gradient computation.
*** tstart() called on n38
*** at Fri Aug 11 15:02:11 2017
Traceback (most recent call last):
File “/home/ndyonker/bin/psi4/bin/bin/psi4”, line 260, in
exec(content)
File “”, line 44, in
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/driver.py”, line 1054, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/driver.py”, line 606, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 790, in select_ccsd_gradient
return func(name, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 2296, in run_ccenergy_gradient
ccwfn = run_ccenergy(name, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 2244, in run_ccenergy
ref_wfn = scf_helper(name, **kwargs) # C1 certified
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 1267, in scf_helper
base_wfn = core.Wavefunction.build(scf_molecule, core.get_global_option(‘BASIS’))
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/p4util/python_helpers.py”, line 101, in pybuild_wavefunction
basis = core.BasisSet.build(mol, “ORBITAL”, basis)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/p4util/python_helpers.py”, line 68, in pybuild_basis
key, resolved_target, fitrole, other, return_atomlist=return_atomlist)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/qcdb/libmintsbasisset.py”, line 661, in pyconstruct
return_atomlist=return_atomlist)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/qcdb/libmintsbasisset.py”, line 860, in construct
(at + 1, key, text2))
BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among:
Shell Entries: [u’FE’]
Basis Sets: [(‘cc-pwcvdz-dk’, ‘cc-pwcvdz-dk’, None)]
File Path: /data/scratch/ndyonker/875337.pbs, /data/scratch/ndyonker/875337.pbs, /home/ndyonker/bin/psi4/bin/share/psi4/basis
Input Blocks:
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
I am not doing anything obviously silly. I hope.
For completeness, here is the basis set we are pasting into the .gbs file and/or into the input file:
Fe 0
S 20 1.00
4.316265E+06 1.400000E-04
6.463424E+05 4.050000E-04
1.470897E+05 1.119000E-03
4.166152E+04 2.907000E-03
1.359077E+04 7.571000E-03
4.905750E+03 1.981800E-02
1.912746E+03 5.073400E-02
7.926043E+02 1.187290E-01
3.448065E+02 2.311640E-01
1.558999E+02 3.193220E-01
7.223091E+01 2.336480E-01
3.272506E+01 7.402200E-02
1.566762E+01 9.095200E-02
7.503483E+00 8.889800E-02
3.312223E+00 1.430200E-02
1.558471E+00 -3.870000E-04
6.839140E-01 8.000000E-06
1.467570E-01 -2.500000E-05
7.058300E-02 3.200000E-05
3.144900E-02 -1.000000E-06
S 20 1.00
4.316265E+06 -7.200000E-05
6.463424E+05 -2.090000E-04
1.470897E+05 -5.790000E-04
4.166152E+04 -1.506000E-03
1.359077E+04 -3.939000E-03
4.905750E+03 -1.039600E-02
1.912746E+03 -2.707400E-02
7.926043E+02 -6.577700E-02
3.448065E+02 -1.390820E-01
1.558999E+02 -2.301500E-01
7.223091E+01 -2.296630E-01
3.272506E+01 4.609100E-02
1.566762E+01 5.150510E-01
7.503483E+00 4.871750E-01
3.312223E+00 8.438000E-02
1.558471E+00 -5.911000E-03
6.839140E-01 -4.400000E-05
1.467570E-01 -4.870000E-04
7.058300E-02 4.370000E-04
3.144900E-02 -8.600000E-05
S 20 1.00
4.316265E+06 1.700000E-05
6.463424E+05 4.900000E-05
1.470897E+05 1.350000E-04
4.166152E+04 3.520000E-04
1.359077E+04 9.230000E-04
4.905750E+03 2.452000E-03
1.912746E+03 6.451000E-03
7.926043E+02 1.610600E-02
3.448065E+02 3.574200E-02
1.558999E+02 6.552800E-02
7.223091E+01 7.443000E-02
3.272506E+01 -2.571100E-02
1.566762E+01 -3.086450E-01
7.503483E+00 -4.465440E-01
3.312223E+00 1.489850E-01
1.558471E+00 7.203950E-01
6.839140E-01 3.896980E-01
1.467570E-01 1.918400E-02
7.058300E-02 -7.023000E-03
3.144900E-02 3.124000E-03
S 20 1.00
4.316265E+06 -4.000000E-06
6.463424E+05 -1.100000E-05
1.470897E+05 -2.900000E-05
4.166152E+04 -7.700000E-05
1.359077E+04 -2.010000E-04
4.905750E+03 -5.350000E-04
1.912746E+03 -1.408000E-03
7.926043E+02 -3.518000E-03
3.448065E+02 -7.814000E-03
1.558999E+02 -1.437200E-02
7.223091E+01 -1.638300E-02
3.272506E+01 5.643000E-03
1.566762E+01 7.122100E-02
7.503483E+00 1.078000E-01
3.312223E+00 -4.426200E-02
1.558471E+00 -2.259990E-01
6.839140E-01 -2.376280E-01
1.467570E-01 2.977800E-01
7.058300E-02 5.654970E-01
3.144900E-02 2.879370E-01
S 20 1.00
4.316265E+06 -7.000000E-06
6.463424E+05 -2.100000E-05
1.470897E+05 -5.800000E-05
4.166152E+04 -1.550000E-04
1.359077E+04 -3.930000E-04
4.905750E+03 -1.101000E-03
1.912746E+03 -2.693000E-03
7.926043E+02 -7.404000E-03
3.448065E+02 -1.448400E-02
1.558999E+02 -3.185300E-02
7.223091E+01 -2.535200E-02
3.272506E+01 -7.887000E-03
1.566762E+01 1.914700E-01
7.503483E+00 1.482420E-01
3.312223E+00 5.076100E-02
1.558471E+00 -1.012246E+00
6.839140E-01 3.423390E-01
1.467570E-01 1.857266E+00
7.058300E-02 -1.063679E+00
3.144900E-02 -6.168730E-01
S 1 1.00
3.144900E-02 1.000000E+00
S 1 1.00
2.4910 1.000000E+00
P 16 1.00
1.774569E+04 1.230000E-04
4.200721E+03 5.660000E-04
1.364429E+03 2.608000E-03
5.220806E+02 1.029500E-02
2.214595E+02 3.475100E-02
1.009096E+02 9.669000E-02
4.840115E+01 2.100300E-01
2.398536E+01 3.324570E-01
1.218250E+01 3.307710E-01
6.242298E+00 1.547330E-01
3.110944E+00 2.096400E-02
1.509958E+00 -2.346000E-03
7.108450E-01 -1.854000E-03
2.725980E-01 -3.170000E-04
1.039720E-01 3.000000E-05
3.816600E-02 -1.200000E-05
P 16 1.00
1.774569E+04 -4.300000E-05
4.200721E+03 -2.000000E-04
1.364429E+03 -9.230000E-04
5.220806E+02 -3.668000E-03
2.214595E+02 -1.253900E-02
1.009096E+02 -3.584800E-02
4.840115E+01 -8.082200E-02
2.398536E+01 -1.346970E-01
1.218250E+01 -1.369120E-01
6.242298E+00 3.371300E-02
3.110944E+00 3.356700E-01
1.509958E+00 4.554960E-01
7.108450E-01 2.817600E-01
2.725980E-01 4.515000E-02
1.039720E-01 -3.165000E-03
3.816600E-02 1.331000E-03
P 16 1.00
1.774569E+04 9.000000E-06
4.200721E+03 4.400000E-05
1.364429E+03 2.010000E-04
5.220806E+02 8.000000E-04
2.214595E+02 2.738000E-03
1.009096E+02 7.848000E-03
4.840115E+01 1.773900E-02
2.398536E+01 2.974900E-02
1.218250E+01 3.038900E-02
6.242298E+00 -1.076500E-02
3.110944E+00 -8.768900E-02
1.509958E+00 -1.284700E-01
7.108450E-01 -7.399600E-02
2.725980E-01 2.154550E-01
1.039720E-01 5.720050E-01
3.816600E-02 3.680790E-01
P 16 1.00
1.774569E+04 1.400000E-05
4.200721E+03 6.600000E-05
1.364429E+03 3.030000E-04
5.220806E+02 1.219000E-03
2.214595E+02 4.120000E-03
1.009096E+02 1.195300E-02
4.840115E+01 2.662000E-02
2.398536E+01 4.569900E-02
1.218250E+01 4.503300E-02
6.242298E+00 -1.301100E-02
3.110944E+00 -1.413750E-01
1.509958E+00 -1.941480E-01
7.108450E-01 -1.017700E-01
2.725980E-01 4.678640E-01
1.039720E-01 6.242180E-01
3.816600E-02 5.622500E-02
P 1 1.00
3.816600E-02 1.000000E+00
P 1 1.00
3.4204 1.000000E+00
D 8 1.00
1.148840E+02 3.532000E-03
3.388780E+01 2.555000E-02
1.237300E+01 9.835700E-02
4.999250E+00 2.379190E-01
2.070430E+00 3.565390E-01
8.281830E-01 3.628480E-01
3.075470E-01 2.388030E-01
9.945500E-02 6.190400E-02
D 8 1.00
1.148840E+02 -3.896000E-03
3.388780E+01 -2.820700E-02
1.237300E+01 -1.115730E-01
4.999250E+00 -2.728390E-01
2.070430E+00 -3.171520E-01
8.281830E-01 5.206200E-02
3.075470E-01 5.612690E-01
9.945500E-02 3.891550E-01
D 1 1.00
9.945500E-02 1.000000E+00
D 1 1.00
1.4312 1.000000E+00
F 2 1.00
3.224300E+00 4.222490E-01
7.758000E-01 7.714680E-01
F 1 1.00
4.0784 1.000000E+00
Thanks!