Hi, I run:
…
C -3.586192 0.341353 -0.999000
C 4.281463 -0.012768 -0.552968
C -4.561940 0.963683 0.031582
C 4.594775 0.956959 0.607470
H 5.159887 1.472877 2.850004
}
set basis cc-pVDZ
set dft_functional B3LYP
optimize(“SCF”)
and issued the command
psi4 n20 1.inp > 1.out
and got this:
Traceback (most recent call last):
File “/home/sem/miniconda/bin/psi4”, line 248, in
exec(content)
File “”, line 59, in
File “/home/sem/miniconda/lib//python2.7/site-packages/psi4/driver/driver.py”, line 1050, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File “/home/sem/miniconda/lib//python2.7/site-packages/psi4/driver/driver.py”, line 606, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/sem/miniconda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1958, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File “/home/sem/miniconda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1942, in run_scf
scf_wfn = scf_helper(name, **kwargs)
File “/home/sem/miniconda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1330, in scf_helper
e_scf = scf_wfn.compute_energy()
RuntimeError:
Fatal Error: V: UKS should have two D/V Matrices
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495009270718/work/psi4/src/psi4/libfock/v.cc on line: 873
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::UV::compute_V()
psi::VBase::compute()
psi::scf::RHF::form_V()
psi::scf::RHF::form_G()
*** Psi4 encountered an error. Buy
What is the problem here?
Thanks!