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while running ccsdtq calculations for the NH radical with core electrons correlated, I encountered this error message as displayed in the output file ccsdtq.out:
INTERNAL ERROR IN <expand_op_bch>: currently, only pure EX/DX operators allowed
And here is the input file for generating FCIDUMP
Hi,
while running ccsdtq calculations for the NH radical with core electrons correlated, I encountered this error message as displayed in the output file ccsdtq.out:
INTERNAL ERROR IN <expand_op_bch>: currently, only pure EX/DX operators allowed
And here is the input file for generating FCIDUMP
and the ccsdtq.inp file
and the command I used to run gecco is:
gecco.x -m -l ccsdtq.log ccsdtq.inp > ccsdtq.out &
Any idea?
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