Running MRCC 195 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
Running MRCC with MPI tasks on multiple compute nodes Category: Running MRCC Topic started 4 years 6 months ago, by ddatta Last Post 4 years 6 months ago by nagypeter	Replies:5 Views:3475	Last Post by nagypeter 4 years 6 months ago
atomic charges and spin densities Category: Running MRCC Topic started 4 years 6 months ago, by sodohsunf Last Post 4 years 6 months ago by sodohsunf	Replies:2 Views:2235	Last Post by sodohsunf 4 years 6 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 4 years 7 months ago, by lsvvvt Last Post 4 years 6 months ago by lsvvvt	Replies:3 Views:2299	Last Post by lsvvvt 4 years 6 months ago
Running with MPI and OpenMP Category: Running MRCC Topic started 4 years 8 months ago, by cdc Last Post 4 years 8 months ago by cdc	Replies:5 Views:4295	Last Post by cdc 4 years 8 months ago
Multithreaded performance of DF-CCSD(T) Category: Running MRCC Topic started 4 years 9 months ago, by ddatta Last Post 4 years 9 months ago by nagypeter	Replies:4 Views:2617	Last Post by nagypeter 4 years 9 months ago
Severe performance regression of CCSDT between the 2019 and 2020 binaries Category: Running MRCC Topic started 5 years 2 weeks ago, by TiborGY Last Post 4 years 9 months ago by TiborGY	Replies:5 Views:3103	Last Post by TiborGY 4 years 9 months ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 4 years 9 months ago, by diefenbach Last Post 4 years 9 months ago by diefenbach	Replies:2 Views:2948	Last Post by diefenbach 4 years 9 months ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 4 years 9 months ago, by marcingronowski Last Post 4 years 9 months ago by marcingronowski	Replies:0 Views:2328	Last Post by marcingronowski 4 years 9 months ago
MRCC MPI/OpenMP and SLURM Category: Running MRCC Topic started 4 years 10 months ago, by diefenbach Last Post 4 years 9 months ago by nagypeter	Replies:5 Views:10.6k	Last Post by nagypeter 4 years 9 months ago
Restarting MR-CCSD Category: Running MRCC Topic started 4 years 10 months ago, by marcingronowski Last Post 4 years 10 months ago by marcingronowski	Replies:4 Views:2538	Last Post by marcingronowski 4 years 10 months ago
MCSCF - strange lack of convergence Category: Running MRCC Topic started 4 years 11 months ago, by marcingronowski Last Post 4 years 10 months ago by marcingronowski	Replies:2 Views:3083	Last Post by marcingronowski 4 years 10 months ago
OVO and core electrons, Category: Running MRCC Topic started 4 years 11 months ago, by marcingronowski Last Post 4 years 11 months ago by marcingronowski	Replies:2 Views:2424	Last Post by marcingronowski 4 years 11 months ago
Dirac interface and symmetry groups Category: Running MRCC Topic started 5 years 1 month ago, by Anna Z Last Post 5 years 1 month ago by Anna Z	Replies:0 Views:2292	Last Post by Anna Z 5 years 1 month ago
wrong with hamilton=X2Cmmf Category: Running MRCC Topic started 5 years 1 month ago, by yanmeiyu Last Post 5 years 1 month ago by yanmeiyu	Replies:4 Views:2423	Last Post by yanmeiyu 5 years 1 month ago
CCSDT / CCSDTQ on BS-UHF Singlet Reference Category: Running MRCC Topic started 5 years 1 month ago, by ghjones Last Post 5 years 1 month ago by ghjones	Replies:2 Views:2447	Last Post by ghjones 5 years 1 month ago
Problem with geometry optimization Category: Running MRCC Topic started 5 years 2 months ago, by bakowies Last Post 5 years 1 month ago by bakowies 1 2	Replies:6 Views:6596	Last Post by bakowies 5 years 1 month ago
Not recognizing symmetry Category: Running MRCC Topic started 5 years 2 months ago, by bkwx97 Last Post 5 years 2 months ago by nagypeter	Replies:3 Views:2568	Last Post by nagypeter 5 years 2 months ago
Molecular Electron Density Benchmark Category: Running MRCC Topic started 5 years 2 months ago, by lsvvvt Last Post 5 years 2 months ago by lsvvvt	Replies:0 Views:2380	Last Post by lsvvvt 5 years 2 months ago
interfacing MRCC with DIRAC Category: Running MRCC Topic started 7 years 2 months ago, by miro_ilias Last Post 5 years 2 months ago by pjerabek 1 2	Replies:7 Views:8928	Last Post by pjerabek 5 years 2 months ago
Is there any limitation for active space in multi-reference coupled-cluster? Category: Running MRCC Topic started 5 years 2 months ago, by cwang Last Post 5 years 2 months ago by kallay	Replies:1 Views:2492	Last Post by kallay 5 years 2 months ago

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Running MRCC 195 topics

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