I am trying to run the calculation of the DBOC using CFOUR/MRCC interface for a single atom. The calculation runs with no issues without MRCC (i.e. if CC_PROG=MRCC is removed from the ZMAT file below), but fails when MRCC is involved.
N2 molecule works both with CFOUR and MRCC/CFOUR, but for a single nitrogen atom I get the following error from CFOUR/MRCC in the output file:
@PUTLST-F, Error reading list [ 1,338] Distribution ********* requested, but only 0 are available.
I am using the precompiled patched version of MRCC (before downloading the MRCC patches the DBOC calculations didn't work at all).
Calculation of diagonal Born-Oppenheimer corrections (DBOC) N *CFOUR(DBOC=1 MULTIPLICITY=4 CALC_LEVEL=CCSD CC_PROG=MRCC SCF_CONV=10 LINEQ_CONV=10 CC_CONV=10 CPHF_CONVER=18 LINEQ_MAXCYC=999 UNITS=BOHR BASIS=AUG-PVTZ MEM_UNIT=MB MEMORY_SIZE=19990) %masses 14.00307400443