[molpro-user] Error in energy calculation for open-shell singlet speices

Cheng Fang chf42 at pitt.edu
Wed Feb 22 17:02:29 CET 2017

Hi All,

I am using DF-LUCCSD(T)-F12 to calculate the energy for an open-shell
singlet species. But it failed with the message "UNREASONABLE NORM.
CALCULATION STOPPED". It stopped after displaying the results for
"!LUCCSD-F12a energy".

The error file showed "[unset]: write_line error; fd=-1 buf=:cmd=abort
system msg for write_line failure : Bad file descriptor"

I also tried keywords "shift,1" and "shift,2". The same error occurred.

I am not sure whether it is due to the DF-LUCCSD(T)-F12 methods or
something else.


Cheng Fang, BS, MS

A&S Graduate Fellow in Computational Modeling & Simulation Program
Center for Simulation and Modeling, University of Pittsburgh
234 Eberly Hall, Pittsburgh, PA15260, USA
Email: chf42 at pitt.edu
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