I have this input file:
//# ch3cl_acetone scan_0
import numpy as np
memory 50 GB
R1_vals=[3.0]
A2_vals=[180]
table=Table(rows=[‘R’,‘A’], cols=[‘E(Electrostatics)’,‘E(Exchange)’,‘E(Induction)’,‘E(Dispersion)’,‘E(Total Energy)’])
set globals {
basis aug-cc-pvtz
}
set sapt {
freeze_core true
}
for R in R1_vals:
for A in A2_vals:
molecule ch3cl_acetone {
0 1
C -1.45820104 0.54178831 -0.57092078
O -0.25653349 0.28377346 -0.81624384
C -2.40629683 0.98953016 -1.69885766
C -1.95815240 0.50281340 0.88514570
H -3.11460164 1.69186797 -1.31165499
H -1.83852894 1.44962882 -2.48042585
H -2.92450180 0.13818706 -2.08818853
H -2.70944886 1.25184320 1.02445827
H -2.37256634 -0.46125415 1.09427448
H -1.13981081 0.69077117 1.54838692
–
0 1
Cl 2 R 1 130.0 3 180.0
X 11 1 2 90.0 1 90.0
C 11 1.72357 2 A 1 180.0
H 1.68227857 -0.03766162 -1.72542421
H 3.12124786 0.34284666 -0.81019338
H 2.69381495 -1.32407879 -1.11305854
}
ch3cl_acetone.A=A
ch3cl_acetone.R=R
energy(‘sapt2+3’,molecule=ch3cl_acetone)
Eelst = get_variable(‘SAPT2+3 ELST ENERGY’)
Eexch = get_variable(‘SAPT2+3 EXCH ENERGY’)
Eind = get_variable(‘SAPT2+3 IND ENERGY’)
Edisp = get_variable(‘SAPT2+3 DISP ENERGY’)
ET = get_variable(‘SAPT2+3 TOTAL ENERGY’)
table[R][A] = [Eelst, Eexch, Eind,Edisp,ET]
print(table)
//
which gives me the following error:
//Traceback (most recent call last):
File “/projects/shreya54@colostate.edu/psi4conda/bin/psi4”, line 248, in
exec(content)
File “”, line 56, in
File “/projects/shreya54@colostate.edu/psi4conda/lib//python2.7/site-packages/psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/projects/shreya54@colostate.edu/psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 3184, in run_sapt
dimer_wfn = scf_helper(‘RHF’, molecule=sapt_dimer, **kwargs)
File “/projects/shreya54@colostate.edu/psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1330, in scf_helper
e_scf = scf_wfn.compute_energy()
RuntimeError:
Fatal Error: Iterations did not converge.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495009270718/work/psi4/src/psi4/libparallel/process.cc on line: 194
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::die_if_not_converged()
psi::scf::HF::finalize_E()
psi::scf::HF::compute_energy()
//
What can I do to converge my iterations ?
Thank you