ESP cube generation failure

1

Dear all,

I seem to be facing the same issue as described in this post a while ago:

i.e. that I get an “Auxiliary basis is required for ESP computations.” error when trying to write ESP cube files from a wavefunction, although I am running 1.3.2. I noticed that I can write those files when I have just computed the wavefunction, but that this error occurs when I loaded the wavefunction from file.

Example:

import psi4

xyz_str = """
8

C     -0.756352   -0.078834    0.019827
C      0.749569    0.011173   -0.076652
H     -1.192742   -0.817993   -0.659960
H     -1.139596    0.947289   -0.214959
H     -1.043422   -0.352756    1.052083
H      1.071472    0.622253   -0.951047
H      1.059241    0.618515    0.822155
H      1.251830   -0.949648    0.008553
"""

psi4.set_options({"basis": "6-31G*"})
p4mol = psi4.core.Molecule.from_string(xyz_str, dtype="xyz+", fix_com=True)
E, wfn = psi4.energy("b3lyp", return_wfn=True, molecule=p4mol)
psi4.set_options(
            {
                "cubeprop_tasks": ["ESP"],
                "cubeprop_filepath": ".",
                "cubic_grid_spacing": [1, 1, 1,],
            }, 
        )
psi4.cubeprop(wfn)
# --> writes ESP.cube to current directory as expected 

wfn.to_file(filename="./saved_wfn.npy")
wfn_loaded = psi4.core.Wavefunction.from_file("./saved_wfn.npy")
psi4.cubeprop(wfn_loaded)
# --> Fatal Error: Auxiliary basis is required for ESP computations. 
#     Error occurred in file: /Users/github/builds/conda-builds/psi4-multiout_1557977521159/work/psi4/src/psi4/libcubeprop/csg.cc on line: 319
#     The most recent 5 function calls were: (<<nothing follows>>)

Adding something like "DF_BASIS_SCF": "6-31G*" to psi4.set_options does not seem to help.

Any ideas on how to fix this would be appreciated.

Thanks and best,
Clemens

2

Could you try using this https://github.com/psi4/psi4/issues/1871#issuecomment-615401912 ?
wfn_loaded=…

3

Hi Holger, thanks as always for the quick reply. As mentioned in the link, now I am getting a segfault (but not the original error anymore):

forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Segmentation fault (core dumped)
4

OK, so I was slightly wrong. I had a look in the code and it actually needs a DF basis set.

You can get one like this:

wfn_loaded = psi4.core.Wavefunction.from_file("./saved_wfn.npy")
aux_basis = psi4.core.BasisSet.build(wfn_loaded.molecule(), "DF_BASIS_SCF",
                                        psi4.core.get_option("SCF", "DF_BASIS_SCF"),
                                        "JKFIT", psi4.core.get_global_option('BASIS'),
                                        puream=wfn_loaded.basisset().has_puream())
wfn_loaded.set_basisset("DF_BASIS_SCF", aux_basis)
psi4.cubeprop(wfn_loaded)

This should auto-selects the DF basis set, but you can set one with normal options as well.

5

Thanks for taking the time to write this up. Here I got the error

Validation Error: Orbital basis argument must not be empty.

which I assume relates to the third argument, as psi4.core.get_option("SCF", "DF_BASIS_SCF") returns an empty string (so does psi4.core.get_global_option("BASIS")) as I apparently have not set global options for PSI4. Can I infer those from the wavefunction object, or pass those along as arguments to the function which should convert a wavefunction file from disk to a cube-file containing the ESP?

6

My code was not meant to stand alone. On mobile now, but the basis set name is saved on the wfn object and you can avoid global options I think.

7

A complete script could look like this:

import psi4

wfn_loaded = psi4.core.Wavefunction.from_file("./saved_wfn.npy")
psi4.set_options(
            {
                "cubeprop_tasks": ["ESP"],
                "cubeprop_filepath": ".",
                "cubic_grid_spacing": [1, 1, 1,],
                "basis" : wfn_loaded.basisset().name()
            },
        )

aux_basis = psi4.core.BasisSet.build(wfn_loaded.molecule(), "DF_BASIS_SCF",
                                        psi4.core.get_option("SCF", "DF_BASIS_SCF"),
                                        "JKFIT", psi4.core.get_global_option('BASIS'),
                                        puream=wfn_loaded.basisset().has_puream())
wfn_loaded.set_basisset("DF_BASIS_SCF", aux_basis)
psi4.cubeprop(wfn_loaded)
1 Like
8

Hi Holger, works perfectly, thank you very much!