Error while running dft test

1

Good night, I’m trying to run the dft examples and I get back an error in the output file, if you can help me with that thank you.-

-----------------------------------------------------------------------


Psi4 started on: Tuesday, 22 August 2017 10:50PM

Process ID:  27103
PSIDATADIR: /home/mike/psi4conda/share/psi4
Memory:     500.0 MiB
Threads:    1

==> Input File <==

#! SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

Eref = {“SAPT ELST ENERGY”: -0.10190449, # TEST
“SAPT EXCH ENERGY”: 0.36545706, # TEST
“SAPT IND ENERGY”: -0.00840483, # TEST
“SAPT DISP ENERGY”: -0.24398704, # TEST
“CURRENT ENERGY”: 0.01122234} # TEST

molecule dimer {
Ne

Ar 1 6.5
units bohr
}

set {
basis aug-cc-pvdz
scf_type df
sapt_dft_grac_shift_a 0.203293
sapt_dft_grac_shift_b 0.138264
}

energy(‘sapt(dft)’, molecule=dimer)

for k, v in Eref.items(): # TEST
compare_values(v / 1000.0, psi4.get_variable(k), 6, k) # TEST--------------------------------------------------------------------------

Traceback (most recent call last):
File “/home/mike/psi4conda/bin/psi4”, line 247, in
exec(content)
File “”, line 35, in

RuntimeError:
Fatal Error: SAPT_DFT_GRAC_SHIFT_A is not a valid option.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1491459515796/work/psi4/src/psi4/liboptions/liboptions.h on line: 58
The most recent 5 function calls were:

psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::Options::get_global(std::__cxx11::basic_string<char, std::char_traits, std::allocator >)
psi::Options::set_global_double(std::__cxx11::basic_string<char, std::char_traits, std::allocator > const&, double)
py_psi_set_global_option_double(std::__cxx11::basic_string<char, std::char_traits, std::allocator > const&, double)

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.

2

My guess is that you’re running psi4 1.1 (psi4 --version) and using post-1.1 options (grac).

3

Good morning, I use PSI4 1.1 http://vergil.chemistry.gatech.edu/psicode-download/1.1.html/ 3.5.
Is there another version besides this one that is more crowded around the DFT calculation? Can you make it available if you have one?

4

http://psicode.org/psi4manual/master/conda.html#faq-updatepsi4

You’ll also want to try updating every package from the psi4 channel that shows up in conda list.

5

Based on your link, I’ve done what is shown below. I hope this has taken me closer to the use of sapt-dft. Can you indicate what should have been done instead or what more is needed to use sapt-dft? Thanks.

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conda update psi4 -c psi4
Fetching package metadata …
Solving package specifications: .

Package plan for installation in environment /Users/xxx/psi4conda:

The following NEW packages will be INSTALLED:

pip:   9.0.1-py36_1                     
wheel: 0.29.0-py36_0

The following packages will be UPDATED:

conda: 4.3.18-py36_0                     --> 4.3.25-py36_0

The following packages will be SUPERSEDED by a higher-priority channel:

psi4:  1.1+add49b9-py36_0 psi4/label/dev --> 1.1+add49b9-py36_0

Proceed ([y]/n)? y

wheel-0.29.0-p 100% |##########################################################################################################################| Time: 0:00:00 6.24 MB/s
pip-9.0.1-py36 100% |##########################################################################################################################| Time: 0:00:00 9.92 MB/s
psi4-1.1+add49 100% |##########################################################################################################################| Time: 0:00:12 1.31 MB/s
conda-4.3.25-p 100% |##########################################################################################################################| Time: 0:00:00 8.72 MB/s

6

I got sapt(dft) running.