Dear developers and users of NWChem,
I am new to the field of multiconfigurational methods and trying to do selected CI, pick as an initial CI reference the previously executed MCSCF. The MCSCF converged normally, but when I tried to do CI, I ran into the following error.
======================== echo of input deck ========================
title "casscf/SDD-60 electron core relativistic Mult 1"
memory total 2000 mb
echo
start ta2
charge 0
geometry units angstroms
symmetry d2h
Ta 0.000000000 0.000000000 1.11063435
end
basis "ao basis" spherical PRINT
Ta library crenbl_ecp
end
ecp
Ta library crenbl_ecp
end
SCF
RHF
SINGLET
END
TASK SCF ENERGY
MCSCF
ACTIVE 12
ACTELEC 10
MULTIPLICITY 1
END
TASK MCSCF OPTIMIZE
ecce_print ecce.casscf.out
Input file for CI:
restart ta2
set fourindex:occ_frozen 1
set selci:mode select
set "selci:selection thresholds" \
0.001 0.001 0.0001 0.0001 0.00001 0.00001 0.000001
task selci
Last few lines for the output file for CI:
Time for two-index transform: 1.6s
Effective frozen-core energy: 14.4351941057
16 7 4 6 -2.6222961273078260E-009
------------------------------------------------------------------------
moints: integral zero by sym 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
6: task selci
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
Any suggestion would be of great help. Thank you in advance for your response.
Best regards,
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