Hi.
We are implementing the MP2.X protocol and one of the steps
cbs_basis = 'aug-cc-pv[dt]z'
cbs(name='mp2', scf_wfn='scf', corl_wfn='mp2', corl_basis=cbs_basis, corl_scheme=corl_xtpl_helgaker_2)
) is failing to converge. Following a related post, I tried changing the guess to both default and READ but am still seeing a problem. I am looking for further guidance to help ensure convergence.
Much appreciated!
-Ben
Psi4 0.4.156 Driver
Begin Error
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// CBS Computation: MP2 / AUG-CC-PVTZ //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
.
.
.
@DF-RHF iter 100: -136164741186.71992492675781 2.13623e-04 1.57695e-02 DIIS
==> Post-Iterations <==
Failed to converged.
NOTE: MO Coefficients will not be saved to Checkpoint.
Iterations did not converge.
An error has occurred. Traceback:
<type ‘exceptions.RuntimeError’>:
Fatal Error: Iterations did not converge.
Error occurred in file: /process.cc on line: 202
The most recent 5 function calls were:
psi::PsiException::PsiException(std::string, char const*, int)
psi::die_if_not_converged()
psi::scf::HF::finalize_E()
psi::scf::HF::compute_energy()
psi::scf::scf(boost::shared_ptrpsi::Wavefunction, psi::Options&, _object*, _object*)
: File “”, line 50, in
File “/psi4//python/wrappers.py”, line 2435, in complete_basis_set
mc[‘f_energy’] = call_function_in_1st_argument(func, molecule=molecule, **kwargs)
End error
BEGIN input file example
molecule {
0 1
C 30.11940 -21.09390 -0.00000
H 30.67060 -20.15740 -0.00000
C 28.72490 -21.08260 0.00000
H 28.18310 -20.14070 0.00010
C 28.04530 -22.30360 0.00010
H 26.96040 -22.34880 0.00010
C 28.80450 -23.47970 0.00000
H 28.31290 -24.45090 0.00010
N 30.14530 -23.51210 -0.00010
C 30.79300 -22.32940 -0.00010
N 32.96400 -23.51780 0.00060
C 34.30200 -23.25620 0.00080
H 35.00780 -24.07930 0.00120
C 34.65530 -21.92070 0.00050
H 35.64470 -21.48280 0.00050
S 33.24870 -20.95260 -0.00010
C 32.26780 -22.39340 0.00010
}
set freeze_core true
set basis 6-31+g*
energy(‘mp3’)
e_scf = psi4.get_variable(‘SCF TOTAL ENERGY’)
ce_mp2 = psi4.get_variable(‘MP2 CORRELATION ENERGY’)
ce_mp3 = psi4.get_variable(‘MP3 CORRELATION ENERGY’)
mp3_basis = psi4.get_global_option(“BASIS”)
clean()
cbs_basis = ‘aug-cc-pv[dt]z’
cbs(name=‘mp2’, scf_wfn=‘scf’, corl_wfn=‘mp2’, corl_basis=cbs_basis, corl_scheme=corl_xtpl_helgaker_2)
#END
Edited: removed full paths