I got the following error when running a CCSD(T) calculation of a single atom.
Traceback (most recent call last): File "/home/yanbing/psi4conda/bin/psi4", line 287, in <module> exec(content) File "<string>", line 23, in <module> File "/home/yanbing/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/yanbing/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 856, in select_ccsd_t_ return func(name, **kwargs) File "/home/yanbing/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 2289, in run_ccenergy ccwfn = core.ccenergy(ref_wfn) RuntimeError: Fatal Error: Timer ccenergy is not on. Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libqt/ timer.cc on line: 1142 The most recent 5 function calls were: psi::timer_off(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&) Printing out the relevant lines from the Psithon --> Python processed input file: c = geometry(""" c ""","c")
Here is my input file:
molecule c { c }
set basis mybasis-decon
set reference uhf
set print_MOs true
energy('ccsd(t)')
And here is the basis set input:
spherical
****
C 0
S 8 1.0
3.383128942861123505e+03 1.000000000000000000e+00
1.020932445851539001e+03 1.000000000000000000e+00
3.080884815791045526e+02 1.000000000000000000e+00
9.297237331168246044e+01 1.000000000000000000e+00
2.805642766942407107e+01 1.000000000000000000e+00
8.466634824204422927e+00 1.000000000000000000e+00
2.554990467462552317e+00 1.000000000000000000e+00
7.710237212738081380e-01 1.000000000000000000e+00
P 4 1.0
1.903427586461328147e+01 1.000000000000000000e+00
4.710700652543426514e+00 1.000000000000000000e+00
1.165828466273724162e+00 1.000000000000000000e+00
2.885252349966880292e-01 1.000000000000000000e+00
D 1 1.0
7.841627557947190574e-01 1.000000000000000000e+00
****