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:
Last few lines of
fort.55
file17 46 75 86 18 92 63 41 30 87 76 64 19 65
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
dmrcc
(which reads the MINP file) and then thedmrcc
program finished. Since you're usingINPUT_MRCC=ON
please follow Mihaly's suggestion and remove your supplied MINP file. Otherwise, useINPUT_MRCC=ON
and rundmrcc
manually (not from CFOUR). Is there afort.55
file written? $\endgroup$OFF
notON
for the lastINPUT_MRCC
keyword. You usedON
and the last sentence suggests a way to do it withOFF
. $\endgroup$xcfour
executable was run, there was only the input ZMAT file. As seen for the error indmrcc
run, the error code 127 is received, I noticed that an error is also generated asdmrcc: error while loading shared libraries: libmkl_intel_ilp64.so: cannot open shared object file
. I am looking into this now. $\endgroup$