Running MRCC 197 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
Threading-related segfaults in higher-order CC(n)(n+1) calculations Category: Running MRCC Topic started 4 years 3 months ago, by MXvo5e35 Last Post 4 years 3 months ago by kallay	Replies:4 Views:2204	Last Post by kallay 4 years 3 months ago
How to calculate molecule energy in solvent?? Category: Running MRCC Topic started 4 years 5 months ago, by dmsamosvat Last Post 4 years 5 months ago by kallay	Replies:1 Views:2293	Last Post by kallay 4 years 5 months ago
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:3535	Last Post by nagypeter 4 years 6 months ago
atomic charges and spin densities Category: Running MRCC Topic started 4 years 7 months ago, by sodohsunf Last Post 4 years 7 months ago by sodohsunf	Replies:2 Views:2280	Last Post by sodohsunf 4 years 7 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 4 years 8 months ago, by lsvvvt Last Post 4 years 7 months ago by lsvvvt	Replies:3 Views:2348	Last Post by lsvvvt 4 years 7 months ago
Running with MPI and OpenMP Category: Running MRCC Topic started 4 years 9 months ago, by cdc Last Post 4 years 9 months ago by cdc	Replies:5 Views:4348	Last Post by cdc 4 years 9 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:2651	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 1 month ago, by TiborGY Last Post 4 years 9 months ago by TiborGY	Replies:5 Views:3173	Last Post by TiborGY 4 years 9 months ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 4 years 10 months ago, by diefenbach Last Post 4 years 10 months ago by diefenbach	Replies:2 Views:2992	Last Post by diefenbach 4 years 10 months ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 4 years 10 months ago, by marcingronowski Last Post 4 years 10 months ago by marcingronowski	Replies:0 Views:2364	Last Post by marcingronowski 4 years 10 months ago
MRCC MPI/OpenMP and SLURM Category: Running MRCC Topic started 4 years 10 months ago, by diefenbach Last Post 4 years 10 months ago by nagypeter	Replies:5 Views:10.6k	Last Post by nagypeter 4 years 10 months ago
Restarting MR-CCSD Category: Running MRCC Topic started 4 years 11 months ago, by marcingronowski Last Post 4 years 11 months ago by marcingronowski	Replies:4 Views:2581	Last Post by marcingronowski 4 years 11 months ago
MCSCF - strange lack of convergence Category: Running MRCC Topic started 5 years 2 days ago, by marcingronowski Last Post 4 years 11 months ago by marcingronowski	Replies:2 Views:3123	Last Post by marcingronowski 4 years 11 months ago
OVO and core electrons, Category: Running MRCC Topic started 5 years 2 weeks ago, by marcingronowski Last Post 5 years 3 days ago by marcingronowski	Replies:2 Views:2460	Last Post by marcingronowski 5 years 3 days 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:2325	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:2462	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:2482	Last Post by ghjones 5 years 1 month ago
Problem with geometry optimization Category: Running MRCC Topic started 5 years 3 months ago, by bakowies Last Post 5 years 2 months ago by bakowies 1 2	Replies:6 Views:6692	Last Post by bakowies 5 years 2 months 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:2606	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:2415	Last Post by lsvvvt 5 years 2 months ago

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Running MRCC 197 topics

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