Running MRCC 203 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
Switching to another root during CCSD calculation of N2 triplet Category: Running MRCC Topic started 4 years 6 months ago, by Jos Suijker Last Post 4 years 6 months ago by Jos Suijker	Replies:2 Views:2585	Last Post by Jos Suijker 4 years 6 months ago
UHF-CCSDT vs ROHF-CCSDT 2rdm Category: Running MRCC Topic started 4 years 6 months ago, by huangbi Last Post 4 years 6 months ago by huangbi	Replies:0 Views:2890	Last Post by huangbi 4 years 6 months ago
Calculating excited states in different symmetries Category: Running MRCC Topic started 4 years 7 months ago, by Jos Suijker Last Post 4 years 7 months ago by Jos Suijker	Replies:2 Views:2373	Last Post by Jos Suijker 4 years 7 months ago
"Fatal error in exec scf" when running DF-HF in OpenMP parallelization Category: Running MRCC Topic started 4 years 7 months ago, by benshi97 Last Post 4 years 7 months ago by benshi97	Replies:3 Views:2477	Last Post by benshi97 4 years 7 months ago
Parallelization of LNO-CCSD(T) Category: Running MRCC Topic started 4 years 7 months ago, by benshi97 Last Post 4 years 7 months ago by nagypeter	Replies:2 Views:2541	Last Post by nagypeter 4 years 7 months ago
Best practices for parallel performance/scaling Category: Running MRCC Topic started 4 years 7 months ago, by MXvo5e35 Last Post 4 years 7 months ago by nagypeter 1 2	Replies:7 Views:6848	Last Post by nagypeter 4 years 7 months ago
Threading-related segfaults in higher-order CC(n)(n+1) calculations Category: Running MRCC Topic started 4 years 8 months ago, by MXvo5e35 Last Post 4 years 8 months ago by kallay	Replies:4 Views:2507	Last Post by kallay 4 years 8 months ago
How to calculate molecule energy in solvent?? Category: Running MRCC Topic started 4 years 10 months ago, by dmsamosvat Last Post 4 years 10 months ago by kallay	Replies:1 Views:2596	Last Post by kallay 4 years 10 months ago
Running MRCC with MPI tasks on multiple compute nodes Category: Running MRCC Topic started 4 years 11 months ago, by ddatta Last Post 4 years 11 months ago by nagypeter	Replies:5 Views:3965	Last Post by nagypeter 4 years 11 months ago
atomic charges and spin densities Category: Running MRCC Topic started 4 years 11 months ago, by sodohsunf Last Post 4 years 11 months ago by sodohsunf	Replies:2 Views:2560	Last Post by sodohsunf 4 years 11 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 5 years 1 month ago, by lsvvvt Last Post 5 years 5 days ago by lsvvvt	Replies:3 Views:2624	Last Post by lsvvvt 5 years 5 days ago
Running with MPI and OpenMP Category: Running MRCC Topic started 5 years 1 month ago, by cdc Last Post 5 years 1 month ago by cdc	Replies:5 Views:4773	Last Post by cdc 5 years 1 month ago
Multithreaded performance of DF-CCSD(T) Category: Running MRCC Topic started 5 years 2 months ago, by ddatta Last Post 5 years 2 months ago by nagypeter	Replies:4 Views:2937	Last Post by nagypeter 5 years 2 months ago
Severe performance regression of CCSDT between the 2019 and 2020 binaries Category: Running MRCC Topic started 5 years 5 months ago, by TiborGY Last Post 5 years 2 months ago by TiborGY	Replies:5 Views:3524	Last Post by TiborGY 5 years 2 months ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 5 years 3 months ago, by diefenbach Last Post 5 years 2 months ago by diefenbach	Replies:2 Views:3316	Last Post by diefenbach 5 years 2 months ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 5 years 3 months ago, by marcingronowski Last Post 5 years 3 months ago by marcingronowski	Replies:0 Views:2613	Last Post by marcingronowski 5 years 3 months ago
MRCC MPI/OpenMP and SLURM Category: Running MRCC Topic started 5 years 3 months ago, by diefenbach Last Post 5 years 3 months ago by nagypeter	Replies:5 Views:11.3k	Last Post by nagypeter 5 years 3 months ago
Restarting MR-CCSD Category: Running MRCC Topic started 5 years 4 months ago, by marcingronowski Last Post 5 years 4 months ago by marcingronowski	Replies:4 Views:2957	Last Post by marcingronowski 5 years 4 months ago
MCSCF - strange lack of convergence Category: Running MRCC Topic started 5 years 4 months ago, by marcingronowski Last Post 5 years 4 months ago by marcingronowski	Replies:2 Views:3406	Last Post by marcingronowski 5 years 4 months ago
OVO and core electrons, Category: Running MRCC Topic started 5 years 5 months ago, by marcingronowski Last Post 5 years 4 months ago by marcingronowski	Replies:2 Views:2698	Last Post by marcingronowski 5 years 4 months ago

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Running MRCC 203 topics

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