Running MRCC 190 topics

How to prepare input files and run them with MRCC.

If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:

the way mrcc was invoked

the way build.mrcc was invoked

the output of build.mrcc

compiler version (for example: ifort -V, gfortran -v)

blas/lapack versions

as well as gcc and glibc versions

This information really helps us during troubleshooting

Subject	Replies / Views	Last Post
Severe performance regression of CCSDT between the 2019 and 2020 binaries Category: Running MRCC Topic started 4 years 8 months ago, by TiborGY Last Post 4 years 5 months ago by TiborGY	Replies:5 Views:2766	Last Post by TiborGY 4 years 5 months ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 4 years 5 months ago, by diefenbach Last Post 4 years 5 months ago by diefenbach	Replies:2 Views:2697	Last Post by diefenbach 4 years 5 months ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 4 years 5 months ago, by marcingronowski Last Post 4 years 5 months ago by marcingronowski	Replies:0 Views:2110	Last Post by marcingronowski 4 years 5 months ago
MRCC MPI/OpenMP and SLURM Category: Running MRCC Topic started 4 years 6 months ago, by diefenbach Last Post 4 years 5 months ago by nagypeter	Replies:5 Views:10.1k	Last Post by nagypeter 4 years 5 months ago
Restarting MR-CCSD Category: Running MRCC Topic started 4 years 6 months ago, by marcingronowski Last Post 4 years 6 months ago by marcingronowski	Replies:4 Views:2262	Last Post by marcingronowski 4 years 6 months ago
MCSCF - strange lack of convergence Category: Running MRCC Topic started 4 years 7 months ago, by marcingronowski Last Post 4 years 6 months ago by marcingronowski	Replies:2 Views:2846	Last Post by marcingronowski 4 years 6 months ago
OVO and core electrons, Category: Running MRCC Topic started 4 years 7 months ago, by marcingronowski Last Post 4 years 7 months ago by marcingronowski	Replies:2 Views:2199	Last Post by marcingronowski 4 years 7 months ago
Dirac interface and symmetry groups Category: Running MRCC Topic started 4 years 8 months ago, by Anna Z Last Post 4 years 8 months ago by Anna Z	Replies:0 Views:2070	Last Post by Anna Z 4 years 8 months ago
wrong with hamilton=X2Cmmf Category: Running MRCC Topic started 4 years 8 months ago, by yanmeiyu Last Post 4 years 8 months ago by yanmeiyu	Replies:4 Views:2203	Last Post by yanmeiyu 4 years 8 months ago
CCSDT / CCSDTQ on BS-UHF Singlet Reference Category: Running MRCC Topic started 4 years 9 months ago, by ghjones Last Post 4 years 9 months ago by ghjones	Replies:2 Views:2187	Last Post by ghjones 4 years 9 months ago
Problem with geometry optimization Category: Running MRCC Topic started 4 years 10 months ago, by bakowies Last Post 4 years 9 months ago by bakowies 1 2	Replies:6 Views:6017	Last Post by bakowies 4 years 9 months ago
Not recognizing symmetry Category: Running MRCC Topic started 4 years 9 months ago, by bkwx97 Last Post 4 years 9 months ago by nagypeter	Replies:3 Views:2312	Last Post by nagypeter 4 years 9 months ago
Molecular Electron Density Benchmark Category: Running MRCC Topic started 4 years 10 months ago, by lsvvvt Last Post 4 years 10 months ago by lsvvvt	Replies:0 Views:2161	Last Post by lsvvvt 4 years 10 months ago
interfacing MRCC with DIRAC Category: Running MRCC Topic started 6 years 10 months ago, by miro_ilias Last Post 4 years 10 months ago by pjerabek 1 2	Replies:7 Views:8189	Last Post by pjerabek 4 years 10 months ago
Is there any limitation for active space in multi-reference coupled-cluster? Category: Running MRCC Topic started 4 years 10 months ago, by cwang Last Post 4 years 10 months ago by kallay	Replies:1 Views:2249	Last Post by kallay 4 years 10 months ago
MRCC crashes in MP2(full) calculation with external RI basis sets Category: Running MRCC Topic started 4 years 10 months ago, by bakowies Last Post 4 years 10 months ago by bakowies	Replies:5 Views:2283	Last Post by bakowies 4 years 10 months ago
open-shell singlet MRCCSD? Category: Running MRCC Topic started 4 years 10 months ago, by irikura Last Post 4 years 10 months ago by irikura	Replies:0 Views:2435	Last Post by irikura 4 years 10 months ago
Run standalone calculations with the Dirac-Coulomb Hamiltonian? Category: Running MRCC Topic started 4 years 10 months ago, by cwang Last Post 4 years 10 months ago by Nike	Replies:2 Views:2176	Last Post by Nike 4 years 10 months ago
Latest binary does not seem to work with Molpro 2015 Category: Running MRCC Topic started 4 years 10 months ago, by TiborGY Last Post 4 years 10 months ago by TiborGY	Replies:2 Views:2571	Last Post by TiborGY 4 years 10 months ago
Fail with fort.56 with symm=1 Category: Running MRCC Topic started 4 years 11 months ago, by yanmeiyu Last Post 4 years 11 months ago by yanmeiyu	Replies:4 Views:2298	Last Post by yanmeiyu 4 years 11 months ago

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Running MRCC 190 topics

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