DBOC calculation of an atom fails with MRCC/CFOUR, but succeeds with just CFOUR

  • korolrom
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1 year 4 months ago #1374 by korolrom
DBOC calculation of an atom fails with MRCC/CFOUR, but succeeds with just CFOUR was created by korolrom
MRCC bug?

Hi, 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), but fails when MRCC is involved.

N2 molecule works both with CFOUR and MRCC/CFOUR, for a single nitrogen atom I get the following error from CFOUR/MRCC: 
@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).
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