Vivian Worthington

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Questions related from Vivian Worthington

Matrix Error for EOM-CCSD excited state calculation on ORCA- how do I fix the error?

I am calculating 5 excited states for Ag4(SH)1 nanocluster using EOM-CCSD on ORCA Input file: ! EOM-CCSD def2-TZVP TightSCF %maxcore 4800 %pal nproc 16 end %mdci maxiter 250 NRoots 5 end *xyz 0...

22 June 2022 6,523 0 View

Matrix Error for EOM-CCSD calculation on ORCA

I am calculating 5 excited states for Ag4(SH)1 nanocluster using EOM-CCSD on ORCA Input file: ! EOM-CCSD def2-TZVP TightSCF %maxcore 4800 %pal nproc 16 end %mdci maxiter 250 NRoots...

01 January 1970 4,799 0 View