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I have asked this question on the MRCC forum but did not get an answer.

I am trying to understand how to use CFOUR with the MRCC program for computing dynamic polarizability. To begin with, I am trying the simple system of $\ce{H2}$.

The input passed to the CFOUR program is given below. This program finishes with error which is given in the second block.

hydrogen_molecule
H
H 1 R

R=1.41

*ACES2(CALC=CCSD,BASIS=AUG-PVQZ,CHARGE=0,PROP=DYNAMICAL
SCF_CONV=10
CC_PROGRAM=MRCC
INPUT_MRCC=ON
CC_CONV=10
LINEQ_CONV=10
DIFFTYPE=UNRELAXED
MEMORY=14
MEM_UNIT=GB)

%frequency
1
0.0856

Last few lines of the output file received.

.
.
.
  list                   233               1069156                  1034
                  1034
  list                   233                729316                   854
                   854
  list                   233               1483524                  1218
                  1218
  list                   233               1069156                  1034
                  1034
  list                   233               1069156                  1034
                  1034
  list                   233                729316                   854
                   854
         2874203179375         2874203179376         2874203180595
         2874203180613         2874203180614         2874203180706
         2874203180798
         2874203179375
 [   1]   -0.9440567
         2874203179375                     0                     0
 [   1]   -0.9440567
  scf energy  -1.02177241463266       0.375302907801333
         2874203179375         2874203179375         2874203179375
 [   1]   -0.9440567
  escf- ...  0.375302907801617
  escf- ...  -1.88811334095569       0.491038018521418
  itot is                      0
 using old mrcc fort.57
 fort.56
     2     1     0     0     1     3     0     1     0     1     1     1     0     0     0    11     0     0           0.08560     0 13351
ex.lev,nsing,ntrip, rest,CC/CI, dens,conver, symm, diag,  CS ,spatial,  HF ,ndoub,nacto,nactv, tol ,maxex, sacc, freq, dboc, mem
  @CHECKOUT-I, Total execution time :       5.9000 seconds.
                9.25 seconds walltime passed
 --executable xint finished with status            0
 --invoking executable dmrcc
 --executable dmrcc finished with status          127

The full output file is available here.

Could someone clarify what would be the correct way to get this done? (I can run test calculations if I receive suggestions.)

Updates:

  1. Last few lines of fort.55 file

            17                    46                    75
        86                    18                    92
        63                    41                    30
        87                    76                    64
        19                    65

  2. Error in the dmrcc execution was found to be related to the compiler (dmrcc: error while loading shared libraries: libmkl_intel_ilp64.so: cannot open shared object file). After fixing it by setting the correct compilers before execution, the output received is this. Last few lines are shown below.

    Final results: Total CCSD energy [au]: -1.080378012654

    Calculating reduced density-matrix for root 1...

    Total energy from RDM [au]: -0.928161992158

    ************************ 2020-07-27 09:52:07 ************************* Normal termination of mrcc.

    --executable dmrcc finished with status 0 --invoking executable xdens CCSD density and intermediates are calculated. Unrelaxed density is calculated enter routine DINTERF to read densities generated from external sources two-particle density matrices D(I,J) 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 19 30 41 46 65 76 87 1 19 30 41 46 65 76 87 0 0 0 0 0 0 0 0 1 1 DOO for spin 1 -7.187996652958334E-002 1 1 @RDDIR-F, I/O Error (IOSTAT = 25) on Unit 51. @CHECKOUT-I, Total execution time : 0.0000 seconds. --executable xdens finished with status 1

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    $\begingroup$ When you asked this on the MRCC forum, Mihaly Kallay (primary author of MRCC) told you to delete the MINP file, then you replied with a new message, where you say that you "supplied an MINP file". This output file that you're showing, has no error message. The last 2 lines say that you're running (invoking) dmrcc (which reads the MINP file) and then the dmrcc program finished. Since you're using INPUT_MRCC=ON please follow Mihaly's suggestion and remove your supplied MINP file. Otherwise, use INPUT_MRCC=ON and run dmrcc manually (not from CFOUR). Is there a fort.55 file written? $\endgroup$
    – Nike Dattani
    Jul 26, 2020 at 15:58
  • $\begingroup$ I meant OFF not ON for the last INPUT_MRCC keyword. You used ON and the last sentence suggests a way to do it with OFF. $\endgroup$
    – Nike Dattani
    Jul 26, 2020 at 18:25
  • $\begingroup$ For the above execution, MINP file was not supplied. In the folder where the xcfour executable was run, there was only the input ZMAT file. As seen for the error in dmrcc run, the error code 127 is received, I noticed that an error is also generated as dmrcc: error while loading shared libraries: libmkl_intel_ilp64.so: cannot open shared object file. I am looking into this now. $\endgroup$
    – ankit7540
    Jul 27, 2020 at 1:43
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    $\begingroup$ I would say this was a sourcing error rather than a compiler error. Anyway, I'll have to try to run your input file to see if I get anywhere. Sorry it will take a while because I don't have any computers at the moment. $\endgroup$
    – Nike Dattani
    Jul 27, 2020 at 2:21
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    $\begingroup$ If it helps at all, NWChem can do CCSD, CCSDT and CCSDTQ linear response dynamic polarizabilities with RHF, ROHF and UHF references. The CCSDT stuff is demonstrated in dx.doi.org/10.1063/1.2929840. I didn't write a paper on the CCSDTQ stuff but it was used in dx.doi.org/10.1063/1.3263604. Note that you need very strict convergence to get the same answer in both for CCSDTQ. $\endgroup$
    – Jeff Hammond
    Dec 1, 2020 at 15:35

1 Answer 1

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I have got your calculation successfully completed:

  The final electronic energy is        -0.928161992153724 a.u.    This 
  computation required                          318.38 seconds (walltime).

My output (and input) files are here. They are the same as yours, except my ZMAT uses my basis set database, which I don't think will make a difference for you, since your output file did not complain about the basis set. If you want to try what I did, just run xcfour with my ZMAT file, and make sure you have my GENBAS file (hyperlinked above) in the same folder. Nothing else was different in my ZMAT.

I ran the job like this:

export PATH=$PATH:/pool/nike/MRCC
export PATH=/pool/dattani/MRCC:$PATH
export PATH=$PATH:/pool/nike/cfour_v2.00beta/bin
export PATH=$PATH:/pool/dattani/cfour_v2.00beta/bin

xclean
xcfour > out.1

These are the possible reasons why your job failed:

  • You may want to run xclean before running CFOUR.
  • I'm using CFOUR v2.00 Beta, and you're using CFOUR v1.2
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    $\begingroup$ Thanks. Your output does print out the asked property ( dynamic polarizability ) in the end. :-) $\endgroup$
    – ankit7540
    Jul 27, 2020 at 11:22

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