SCF problems! Please Help!

1

Traceback (most recent call last):
File “/home/ndyonker/bin/psi4/bin/bin/psi4”, line 260, in
exec(content)
File “”, line 257, in
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 1964, in run_scf
scf_wfn = scf_helper(name, **kwargs)
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.

I have been trying to get some these jobs to run but I can’t figure out what is going wrong. These jobs have worked previously, but now there is this problem. The error message is printed above.

I would appreciate any help on this matter.

2

Can you give an example input file?

It would also be very helpful to know which version of Psi4 you’re using. If you don’t know, there should be a line in your output file that looks like Git: Rev {master} 02a1496 dirty. That has the information I’m looking for.

3

molecule {
0 4
Fe
H 1 1.583838
}

set {
reference rohf
docc [8, 0, 2, 2]
socc [0, 1, 1, 1]
roots_per_irrep [0, 0, 1, 0]
scf_type pk
relativistic dkh
dkh_order 2
guess sad
SAD_FRAC_OCC true
print_mos true
freeze_core false
}

basis{
Fe 0
S 20 1.00
4.316265E+06 8.048803E-06
6.463424E+05 6.258306E-05
1.470897E+05 3.290239E-04
4.166152E+04 1.387355E-03
1.359077E+04 5.023256E-03
4.905750E+03 1.610140E-02
1.912746E+03 4.590034E-02
7.926043E+02 1.136154E-01
3.448065E+02 2.283869E-01
1.558999E+02 3.221159E-01
7.223091E+01 2.383661E-01
3.272506E+01 7.404667E-02
1.566762E+01 9.214197E-02
7.503483E+00 9.339790E-02
3.312223E+00 1.573965E-02
1.558471E+00 -4.186682E-04
6.839140E-01 5.376318E-05
1.467570E-01 -3.816654E-05
7.058300E-02 4.319603E-05
3.144900E-02 -3.401019E-06
S 20 1.00
4.316265E+06 -4.155954E-06
6.463424E+05 -3.231401E-05
1.470897E+05 -1.699525E-04
4.166152E+04 -7.171369E-04
1.359077E+04 -2.603625E-03
4.905750E+03 -8.399109E-03
1.912746E+03 -2.434109E-02
7.926043E+02 -6.251948E-02
3.448065E+02 -1.365929E-01
1.558999E+02 -2.312707E-01
7.223091E+01 -2.383734E-01
3.272506E+01 3.123837E-02
1.566762E+01 5.086818E-01
7.503483E+00 4.987695E-01
3.312223E+00 9.033552E-02
1.558471E+00 -6.005337E-03
6.839140E-01 2.312454E-04
1.467570E-01 -5.643680E-04
7.058300E-02 4.992260E-04
3.144900E-02 -1.015293E-04
S 20 1.00
4.316265E+06 9.532178E-07
6.463424E+05 7.414605E-06
1.470897E+05 3.898393E-05
4.166152E+04 1.647152E-04
1.359077E+04 5.985980E-04
4.905750E+03 1.942390E-03
1.912746E+03 5.687237E-03
7.926043E+02 1.501329E-02
3.448065E+02 3.452455E-02
1.558999E+02 6.495820E-02
7.223091E+01 7.716194E-02
3.272506E+01 -1.873411E-02
1.566762E+01 -3.009185E-01
7.503483E+00 -4.554661E-01
3.312223E+00 1.286463E-01
1.558471E+00 7.183316E-01
6.839140E-01 4.051743E-01
1.467570E-01 2.168227E-02
7.058300E-02 -8.343566E-03
3.144900E-02 3.658979E-03
S 20 1.00
4.316265E+06 -2.063008E-07
6.463424E+05 -1.604169E-06
1.470897E+05 -8.438437E-06
4.166152E+04 -3.563151E-05
1.359077E+04 -1.295998E-04
4.905750E+03 -4.201534E-04
1.912746E+03 -1.231954E-03
7.926043E+02 -3.248922E-03
3.448065E+02 -7.493717E-03
1.558999E+02 -1.410102E-02
7.223091E+01 -1.691600E-02
3.272506E+01 4.218996E-03
1.566762E+01 6.833810E-02
7.503483E+00 1.098201E-01
3.312223E+00 -4.009005E-02
1.558471E+00 -2.174739E-01
6.839140E-01 -2.465135E-01
1.467570E-01 2.731435E-01
7.058300E-02 5.748321E-01
3.144900E-02 3.012713E-01
S 20 1.00
4.316265E+06 -4.009367E-07
6.463424E+05 -3.189255E-06
1.470897E+05 -1.623079E-05
4.166152E+04 -7.157920E-05
1.359077E+04 -2.463958E-04
4.905750E+03 -8.544907E-04
1.912746E+03 -2.307593E-03
7.926043E+02 -6.728292E-03
3.448065E+02 -1.366165E-02
1.558999E+02 -3.062240E-02
7.223091E+01 -2.631137E-02
3.272506E+01 -9.760183E-03
1.566762E+01 1.801906E-01
7.503483E+00 1.529634E-01
3.312223E+00 5.505413E-02
1.558471E+00 -9.551364E-01
6.839140E-01 2.586813E-01
1.467570E-01 1.834049E+00
7.058300E-02 -9.333240E-01
3.144900E-02 -6.981605E-01
S 1 1.00
3.144900E-02 1.000000E+00
P 16 1.00
1.774569E+04 4.100000E-05
4.200721E+03 3.690000E-04
1.364429E+03 2.129000E-03
5.220806E+02 9.369000E-03
2.214595E+02 3.309700E-02
1.009096E+02 9.443100E-02
4.840115E+01 2.080770E-01
2.398536E+01 3.323330E-01
1.218250E+01 3.329870E-01
6.242298E+00 1.568430E-01
3.110944E+00 2.154900E-02
1.509958E+00 -2.095000E-03
7.108450E-01 -1.739000E-03
2.731900E-01 -3.000000E-04
1.042330E-01 2.900000E-05
3.829100E-02 -1.100000E-05
P 16 1.00
1.774569E+04 -1.500000E-05
4.200721E+03 -1.300000E-04
1.364429E+03 -7.510000E-04
5.220806E+02 -3.329000E-03
2.214595E+02 -1.191200E-02
1.009096E+02 -3.493300E-02
4.840115E+01 -7.998900E-02
2.398536E+01 -1.346360E-01
1.218250E+01 -1.385980E-01
6.242298E+00 3.027800E-02
3.110944E+00 3.332160E-01
1.509958E+00 4.561530E-01
7.108450E-01 2.850510E-01
2.731900E-01 4.614400E-02
1.042330E-01 -3.249000E-03
3.829100E-02 1.357000E-03
P 16 1.00
1.774569E+04 3.000000E-06
4.200721E+03 2.900000E-05
1.364429E+03 1.650000E-04
5.220806E+02 7.340000E-04
2.214595E+02 2.626000E-03
1.009096E+02 7.725000E-03
4.840115E+01 1.773300E-02
2.398536E+01 3.005500E-02
1.218250E+01 3.109400E-02
6.242298E+00 -1.004800E-02
3.110944E+00 -8.830600E-02
1.509958E+00 -1.298240E-01
7.108450E-01 -7.693700E-02
2.731900E-01 2.126610E-01
1.042330E-01 5.730610E-01
3.829100E-02 3.696510E-01
P 16 1.00
1.774569E+04 5.000000E-06
4.200721E+03 4.200000E-05
1.364429E+03 2.410000E-04
5.220806E+02 1.085000E-03
2.214595E+02 3.831000E-03
1.009096E+02 1.142300E-02
4.840115E+01 2.579200E-02
2.398536E+01 4.481800E-02
1.218250E+01 4.459800E-02
6.242298E+00 -1.117700E-02
3.110944E+00 -1.381340E-01
1.509958E+00 -1.882850E-01
7.108450E-01 -1.073990E-01
2.731900E-01 4.448630E-01
1.042330E-01 6.402390E-01
3.829100E-02 6.445700E-02
P 1 1.00
3.829100E-02 1.000000E+00
D 8 1.00
1.133440E+02 3.530000E-03
3.364140E+01 2.578400E-02
1.233100E+01 9.911900E-02
4.994780E+00 2.390730E-01
2.072800E+00 3.571990E-01
8.307530E-01 3.621880E-01
3.091780E-01 2.364610E-01
1.001300E-01 6.011800E-02
D 8 1.00
1.133440E+02 -3.890000E-03
3.364140E+01 -2.844200E-02
1.233100E+01 -1.124290E-01
4.994780E+00 -2.742570E-01
2.072800E+00 -3.155460E-01
8.307530E-01 5.710900E-02
3.091780E-01 5.636040E-01
1.001300E-01 3.846370E-01
D 1 1.00
1.001300E-01 1.000000E+00
F 2 1.00
3.224300E+00 4.222490E-01
7.758000E-01 7.714680E-01

H 0
S 3 1.00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000

}

energy(‘scf’)

clean()

basis{
assign Fe aug-cc-pwcvtz-dk
assign H aug-cc-pvtz-dk
}

set scf guess read
optimize(‘eom-ccsd’)

4

Are you expecting the bit below to do anything? With it and the basis { assign ...}, you’re setting the orbital basis twice. Your error is coming up, I believe, b/c it’s expecting a name a la psi4/tests/mints2/input.dat at master · psi4/psi4 · GitHub . Tell me what you’re wanting to do wrt bases.

5

Also, please edit your post so the code is in backticks. The forum converts ' to ‘ unless you do. Running Psi4 code that has had that conversion can produce unexpected errors.

1 Like
6

The intent is to use the handwritten basis set to compute an scf energy, which is then used as the starting orbitals for the geometry optimization at the desired basis set. The reason behind this is that using just the desired basis set can cause the calculation to choose the wrong energy state.

7 
basis mine2 {
spherical
****
Fe    0
S 20 1.00
4.316265E+06 8.048803E-06
...
}
set basis mine2
set basis_relativistic mine2

energy('scf')

gets you the below. Is that what you’re after (for the first part)?

  ==> Primary Basis <==

  Basis Set: MINE2
    Blend: MINE2
    Number of shells: 18
    Number of basis function: 48
    Number of Cartesian functions: 54
    Spherical Harmonics?: true
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: MINE2
    Role: DECON
    Keyword: BASIS_RELATIVISTIC
    atoms 1 entry FE         line     5 inputblock mine2
    atoms 2 entry H          line   207 inputblock mine2
8

The PSI4 version that I am using is Git: Rev {master} 7838fc1

9

To do this, do I need to make a separate file with the handwritten basis set? For instance, make a file named “mine2” then call it using the method you used?

10

No, you don’t have to make a separate file. You can use the basis block as before, only this time give it a label.

11

I got it to call properly, but it will not load the basis set at all. The last thing I see is,

==> Primary Basis <==

Basis Set: FEH
Blend: FEH
Number of shells: 18
Number of basis function: 48
Number of Cartesian functions: 54
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 259, in
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/ndyonker/bin/psi4/bin/lib//psi4/driver/procrouting/proc.py”, line 1964, in run_scf
scf_wfn = scf_helper(name, **kwargs)
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.

12

Did you get my input file to run (after filling in the rest of the basis)? Try that first, and if it succeeds, incrementally change stuff until you’re running what you want.

13

This worked, thank you.

14

Lori,
We are running into another problem further on with these finicky FeH calculations. Using the input file below, it looks like when doing an SCF guess read from a smaller basis set calculation with CC3, the second SCF is not incorporating the DK integral correction, even though PSI4 says it is?

First ROHF (DZ):
Computing 2-order Douglas-Kroll-Hess integrals.
Adding Douglas-Kroll-Hess corrections to the potential integrals.
…
@ROHF Final Energy: -1271.85284181863290

Second ROHF (pwCVTZ):
Computing 2-order Douglas-Kroll-Hess integrals.
Adding Douglas-Kroll-Hess corrections to the potential integrals.
…
SCF Guess: Orbitals guess was supplied from a previous computation.
@ROHF Final Energy: -1267.93014988281766

Even though converged docc and socc are the same, we get a difference of 4 Hartrees in the initial versus final ROHF. Weird! My first guess is that the DK integrals aren’t properly implemented for an SCF restart?

molecule {
0 4
Fe
H 1 1.566665
}

set {
reference rohf
docc [7, 0, 3, 2]
socc [1, 1, 0, 1]
scf_type pk
relativistic dkh
dkh_order 2
print_mos true
maxiter=500
freeze_core false
}

basis mine2{
spherical

Fe 0
S 20 1.00
4.316265E+06 8.048803E-06
6.463424E+05 6.258306E-05
1.470897E+05 3.290239E-04
4.166152E+04 1.387355E-03
1.359077E+04 5.023256E-03
4.905750E+03 1.610140E-02
1.912746E+03 4.590034E-02
7.926043E+02 1.136154E-01
3.448065E+02 2.283869E-01
1.558999E+02 3.221159E-01
7.223091E+01 2.383661E-01
3.272506E+01 7.404667E-02
1.566762E+01 9.214197E-02
7.503483E+00 9.339790E-02
3.312223E+00 1.573965E-02
1.558471E+00 -4.186682E-04
6.839140E-01 5.376318E-05
1.467570E-01 -3.816654E-05
7.058300E-02 4.319603E-05
3.144900E-02 -3.401019E-06
S 20 1.00
4.316265E+06 -4.155954E-06
6.463424E+05 -3.231401E-05
1.470897E+05 -1.699525E-04
4.166152E+04 -7.171369E-04
1.359077E+04 -2.603625E-03
4.905750E+03 -8.399109E-03
1.912746E+03 -2.434109E-02
7.926043E+02 -6.251948E-02
3.448065E+02 -1.365929E-01
1.558999E+02 -2.312707E-01
7.223091E+01 -2.383734E-01
3.272506E+01 3.123837E-02
1.566762E+01 5.086818E-01
7.503483E+00 4.987695E-01
3.312223E+00 9.033552E-02
1.558471E+00 -6.005337E-03
6.839140E-01 2.312454E-04
1.467570E-01 -5.643680E-04
7.058300E-02 4.992260E-04
3.144900E-02 -1.015293E-04
S 20 1.00
4.316265E+06 9.532178E-07
6.463424E+05 7.414605E-06
1.470897E+05 3.898393E-05
4.166152E+04 1.647152E-04
1.359077E+04 5.985980E-04
4.905750E+03 1.942390E-03
1.912746E+03 5.687237E-03
7.926043E+02 1.501329E-02
3.448065E+02 3.452455E-02
1.558999E+02 6.495820E-02
7.223091E+01 7.716194E-02
3.272506E+01 -1.873411E-02
1.566762E+01 -3.009185E-01
7.503483E+00 -4.554661E-01
3.312223E+00 1.286463E-01
1.558471E+00 7.183316E-01
6.839140E-01 4.051743E-01
1.467570E-01 2.168227E-02
7.058300E-02 -8.343566E-03
3.144900E-02 3.658979E-03
S 20 1.00
4.316265E+06 -2.063008E-07
6.463424E+05 -1.604169E-06
1.470897E+05 -8.438437E-06
4.166152E+04 -3.563151E-05
1.359077E+04 -1.295998E-04
4.905750E+03 -4.201534E-04
1.912746E+03 -1.231954E-03
7.926043E+02 -3.248922E-03
3.448065E+02 -7.493717E-03
1.558999E+02 -1.410102E-02
7.223091E+01 -1.691600E-02
3.272506E+01 4.218996E-03
1.566762E+01 6.833810E-02
7.503483E+00 1.098201E-01
3.312223E+00 -4.009005E-02
1.558471E+00 -2.174739E-01
6.839140E-01 -2.465135E-01
1.467570E-01 2.731435E-01
7.058300E-02 5.748321E-01
3.144900E-02 3.012713E-01
S 20 1.00
4.316265E+06 -4.009367E-07
6.463424E+05 -3.189255E-06
1.470897E+05 -1.623079E-05
4.166152E+04 -7.157920E-05
1.359077E+04 -2.463958E-04
4.905750E+03 -8.544907E-04
1.912746E+03 -2.307593E-03
7.926043E+02 -6.728292E-03
3.448065E+02 -1.366165E-02
1.558999E+02 -3.062240E-02
7.223091E+01 -2.631137E-02
3.272506E+01 -9.760183E-03
1.566762E+01 1.801906E-01
7.503483E+00 1.529634E-01
3.312223E+00 5.505413E-02
1.558471E+00 -9.551364E-01
6.839140E-01 2.586813E-01
1.467570E-01 1.834049E+00
7.058300E-02 -9.333240E-01
3.144900E-02 -6.981605E-01
S 1 1.00
3.144900E-02 1.000000E+00
P 16 1.00
1.774569E+04 4.100000E-05
4.200721E+03 3.690000E-04
1.364429E+03 2.129000E-03
5.220806E+02 9.369000E-03
2.214595E+02 3.309700E-02
1.009096E+02 9.443100E-02
4.840115E+01 2.080770E-01
2.398536E+01 3.323330E-01
1.218250E+01 3.329870E-01
6.242298E+00 1.568430E-01
3.110944E+00 2.154900E-02
1.509958E+00 -2.095000E-03
7.108450E-01 -1.739000E-03
2.731900E-01 -3.000000E-04
1.042330E-01 2.900000E-05
3.829100E-02 -1.100000E-05
P 16 1.00
1.774569E+04 -1.500000E-05
4.200721E+03 -1.300000E-04
1.364429E+03 -7.510000E-04
5.220806E+02 -3.329000E-03
2.214595E+02 -1.191200E-02
1.009096E+02 -3.493300E-02
4.840115E+01 -7.998900E-02
2.398536E+01 -1.346360E-01
1.218250E+01 -1.385980E-01
6.242298E+00 3.027800E-02
3.110944E+00 3.332160E-01
1.509958E+00 4.561530E-01
7.108450E-01 2.850510E-01
2.731900E-01 4.614400E-02
1.042330E-01 -3.249000E-03
3.829100E-02 1.357000E-03
P 16 1.00
1.774569E+04 3.000000E-06
4.200721E+03 2.900000E-05
1.364429E+03 1.650000E-04
5.220806E+02 7.340000E-04
2.214595E+02 2.626000E-03
1.009096E+02 7.725000E-03
4.840115E+01 1.773300E-02
2.398536E+01 3.005500E-02
1.218250E+01 3.109400E-02
6.242298E+00 -1.004800E-02
3.110944E+00 -8.830600E-02
1.509958E+00 -1.298240E-01
7.108450E-01 -7.693700E-02
2.731900E-01 2.126610E-01
1.042330E-01 5.730610E-01
3.829100E-02 3.696510E-01
P 16 1.00
1.774569E+04 5.000000E-06
4.200721E+03 4.200000E-05
1.364429E+03 2.410000E-04
5.220806E+02 1.085000E-03
2.214595E+02 3.831000E-03
1.009096E+02 1.142300E-02
4.840115E+01 2.579200E-02
2.398536E+01 4.481800E-02
1.218250E+01 4.459800E-02
6.242298E+00 -1.117700E-02
3.110944E+00 -1.381340E-01
1.509958E+00 -1.882850E-01
7.108450E-01 -1.073990E-01
2.731900E-01 4.448630E-01
1.042330E-01 6.402390E-01
3.829100E-02 6.445700E-02
P 1 1.00
3.829100E-02 1.000000E+00
D 8 1.00
1.133440E+02 3.530000E-03
3.364140E+01 2.578400E-02
1.233100E+01 9.911900E-02
4.994780E+00 2.390730E-01
2.072800E+00 3.571990E-01
8.307530E-01 3.621880E-01
3.091780E-01 2.364610E-01
1.001300E-01 6.011800E-02
D 8 1.00
1.133440E+02 -3.890000E-03
3.364140E+01 -2.844200E-02
1.233100E+01 -1.124290E-01
4.994780E+00 -2.742570E-01
2.072800E+00 -3.155460E-01
8.307530E-01 5.710900E-02
3.091780E-01 5.636040E-01
1.001300E-01 3.846370E-01
D 1 1.00
1.001300E-01 1.000000E+00
F 2 1.00
3.224300E+00 4.222490E-01
7.758000E-01 7.714680E-01

H 0
S 3 1.00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000

}

set basis mine2
set basis_relativistic mine2

set scf df_scf_guess false
set scf guess gwh
set ccenergy r_convergence 10
energy(‘scf’)

clean()

basis{
assign Fe cc-pwcvtz-dk
assign H cc-pvtz-dk
}

set scf guess read
optimize(‘CC3’)

15

Lori,
Matthew and I confirmed this behavior does not occur when doing non-relativistic calculations. CCSD and CC3 give correct ROHF energies when running small basis set ROHF, and projecting to larger basis set with “set scf guess read”

Nate

16

fwiw, I confirm your problem, tried a few things to fix it, failed, and promoted it to https://github.com/psi4/psi4/issues/899

17

In case you haven’t signed up for notifications on the GH thread, @rayultine, Jet and Andy have identified the problem as being with the system.

18

Thanks Lori. I replied on github. I don’t believe Andy and Jet are correct :smiley:

19

Hi everyone,
No update on github since Jan 29th. I still do not believe this is a system-dependent issue. Has anyone checked on SCF projection code?

20

Apologies nobody has gotten to this. Unfortunately, this problem is relatively complex and few folks can work on it. We are a completely volunteer outfit when it comes to support and we will try to get to issues when they arise.