Hello all,(I am very new to mrcc and using it for the first time!)For understanding to use mrcc with cfour, I start with simple system of H2. The following is the input file for cfour.
Code:
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=OFF
CC_CONV=10
LINEQ_CONV=10
DIFFTYPE=UNRELAXED
MEMORY=14
MEM_UNIT=GB)
%frequency
1
0.0856
I supply the MINP file with it, which is shown below.
Code:
# TITLE
basis=aug-cc-pCVDZ
calc=CCSD
mem=22GB
iface=cfour
core=corr
cctol=9
ccmaxit=999
dens=3
scfmaxit=9999
scfiguess=ao
scftype=ROHF
rest=2
mult=1
geom
H
H 1 R
R=1.4100
unit=angstroms
[hr]
Output ends with the following output from mrcc part of the calculation.
Code:
Total energy from RDM [au]: -1.080378012652
************************ 2020-07-04 22:23:58 *************************
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
G(Ij,Kl)
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
G(Ij,Kl) i,j,k,l
@PUTLST-F, Error reading list [ 1,113]
Distribution 1 requested, but only 0 are available.
@CHECKOUT-I, Total execution time : 0.0000 seconds.
--executable xdens finished with status
[hr]
My question : In my understanding the execution goes from cfour to mrcc for the CC part. I expected it to go back to cfour for response calculation for property which is requested. Maybe I am missing somethinf trivial in this input.
(Alternatively, when I tried INPUT_MRCC=ON in cfour input to generate MINP file, the program ends in the cfour part and gives following message in the last lines.)
Code:
[ 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 : 5.8500 seconds.
9.38 seconds walltime passed
--executable xint finished with status 0
--invoking executable dmrcc
--executable dmrcc finished with status 127
[hr]
Build and execution details :
compiler : intel 2019, with MKL
OPENMP for parallelization.
Code:
./build.mrcc Intel -i64 -pOMP -f/home/<path to folder>/mrcc
for building)
