Running MRCC 206 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
A question about scf convergence Category: Running MRCC Topic started 4 years 9 months ago, by cwang Last Post 4 years 9 months ago by cwang	Replies:0 Views:2857	Last Post by cwang 4 years 9 months ago
Fcidump from MRCC and PySCF Category: Running MRCC Topic started 4 years 9 months ago, by cwang Last Post 4 years 9 months ago by cwang	Replies:4 Views:3298	Last Post by cwang 4 years 9 months ago
Basis set is not specified, Patch, Compiling issues Category: Running MRCC Topic started 4 years 11 months ago, by wksadmin Last Post 4 years 11 months ago by nagypeter 1 2	Replies:11 Views:7982	Last Post by nagypeter 4 years 11 months ago
Switching to another root during CCSD calculation of N2 triplet Category: Running MRCC Topic started 4 years 11 months ago, by Jos Suijker Last Post 4 years 11 months ago by Jos Suijker	Replies:2 Views:2989	Last Post by Jos Suijker 4 years 11 months ago
UHF-CCSDT vs ROHF-CCSDT 2rdm Category: Running MRCC Topic started 5 years 2 weeks ago, by huangbi Last Post 5 years 2 weeks ago by huangbi	Replies:0 Views:3291	Last Post by huangbi 5 years 2 weeks ago
Calculating excited states in different symmetries Category: Running MRCC Topic started 5 years 1 month ago, by Jos Suijker Last Post 5 years 3 weeks ago by Jos Suijker	Replies:2 Views:2750	Last Post by Jos Suijker 5 years 3 weeks ago
"Fatal error in exec scf" when running DF-HF in OpenMP parallelization Category: Running MRCC Topic started 5 years 1 month ago, by benshi97 Last Post 5 years 1 month ago by benshi97	Replies:3 Views:2881	Last Post by benshi97 5 years 1 month ago
Parallelization of LNO-CCSD(T) Category: Running MRCC Topic started 5 years 1 month ago, by benshi97 Last Post 5 years 1 month ago by nagypeter	Replies:2 Views:2932	Last Post by nagypeter 5 years 1 month ago
Best practices for parallel performance/scaling Category: Running MRCC Topic started 5 years 1 month ago, by MXvo5e35 Last Post 5 years 1 month ago by nagypeter 1 2	Replies:7 Views:8060	Last Post by nagypeter 5 years 1 month ago
Threading-related segfaults in higher-order CC(n)(n+1) calculations Category: Running MRCC Topic started 5 years 1 month ago, by MXvo5e35 Last Post 5 years 1 month ago by kallay	Replies:4 Views:2851	Last Post by kallay 5 years 1 month ago
How to calculate molecule energy in solvent?? Category: Running MRCC Topic started 5 years 3 months ago, by dmsamosvat Last Post 5 years 3 months ago by kallay	Replies:1 Views:3032	Last Post by kallay 5 years 3 months ago
Running MRCC with MPI tasks on multiple compute nodes Category: Running MRCC Topic started 5 years 5 months ago, by ddatta Last Post 5 years 5 months ago by nagypeter	Replies:5 Views:4414	Last Post by nagypeter 5 years 5 months ago
atomic charges and spin densities Category: Running MRCC Topic started 5 years 5 months ago, by sodohsunf Last Post 5 years 5 months ago by sodohsunf	Replies:2 Views:2958	Last Post by sodohsunf 5 years 5 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 5 years 6 months ago, by lsvvvt Last Post 5 years 5 months ago by lsvvvt	Replies:3 Views:3021	Last Post by lsvvvt 5 years 5 months ago
Running with MPI and OpenMP Category: Running MRCC Topic started 5 years 7 months ago, by cdc Last Post 5 years 7 months ago by cdc	Replies:5 Views:5342	Last Post by cdc 5 years 7 months ago
Multithreaded performance of DF-CCSD(T) Category: Running MRCC Topic started 5 years 8 months ago, by ddatta Last Post 5 years 8 months ago by nagypeter	Replies:4 Views:3366	Last Post by nagypeter 5 years 8 months ago
Severe performance regression of CCSDT between the 2019 and 2020 binaries Category: Running MRCC Topic started 5 years 11 months ago, by TiborGY Last Post 5 years 8 months ago by TiborGY	Replies:5 Views:3986	Last Post by TiborGY 5 years 8 months ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 5 years 8 months ago, by diefenbach Last Post 5 years 8 months ago by diefenbach	Replies:2 Views:3738	Last Post by diefenbach 5 years 8 months ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 5 years 8 months ago, by marcingronowski Last Post 5 years 8 months ago by marcingronowski	Replies:0 Views:2978	Last Post by marcingronowski 5 years 8 months ago
MRCC MPI/OpenMP and SLURM Category: Running MRCC Topic started 5 years 9 months ago, by diefenbach Last Post 5 years 8 months ago by nagypeter	Replies:5 Views:12.3k	Last Post by nagypeter 5 years 8 months ago

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Running MRCC 206 topics

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