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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).

ZMAT file:

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
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  • $\begingroup$ +1 but can we see the working version for the N2 molecule? I noticed that you don't have INPUT_MRCC=ON which I do have in the input file in my answer. Maybe you had that for your N2 calculation but missed it for the N atom calculation? It would be helpful to see the output of the N2 calculation, just in case. $\endgroup$ Commented Jul 19, 2023 at 15:46

1 Answer 1

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The MRCC interface with CFOUR does work on individual atoms, even for DBOC calculations. For example, I did a DBOC calculation at CCSDTQ level for the carbon atom here.

The input file for that calculation is here:

TITLE                                                                           
C                                                                               
                                                                                
*ACES2(CALC=CC(n)                                                               
EXCITATION=4                                                                    
INPUT_MRCC=ON                                                                   
CC_PROG=MRCC                                                                    
DBOC=1                                                                          
XFORM_TOL=18                                                                    
SAVE_INTS=ON                                                                    
SCF_EXPORDER=6                                                                  
SCF_EXPSTART=5                                                                  
#SCF_DAMPING=1000                                                               
SCF_EXTRAPOLATION=ON                                                            
SCF_CONV=10                                                                     
SCF_MAXCYC=9999                                                                 
CC_CONV=10                                                                      
CC_MAXCYC=999                                                                   
T3_EXTRAPOL=ON                                                                  
REFERENCE=UHF                                                                   
CHARGE=+0                                                                       
MULT=3                                                                          
ABCDTYPE=STANDARD                                                               
OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0                                      
MEM=32                                                                          
MEM_UNIT=GB                                                                     
BASIS=SPECIAL)                                                                  
                                                                                
C:aCVDZ-EMSL                        

After modifying my input file to match yours more, I arrived at the following file:

Calculation of diagonal Born-Oppenheimer corrections (DBOC)
N
    *CFOUR(DBOC=1
     MULT=4
     INPUT_MRCC=ON     
     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)

I didn't specify the mass of the carbon atom (this would suggest that my calculation just used the default mass), but perhaps you can try my input file first (or my modified input file which is closer to yours).

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