Running MRCC 205 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
Fcidump from MRCC and PySCF Category: Running MRCC Topic started 4 years 7 months ago, by cwang Last Post 4 years 7 months ago by cwang	Replies:4 Views:3071	Last Post by cwang 4 years 7 months ago
Basis set is not specified, Patch, Compiling issues Category: Running MRCC Topic started 4 years 8 months ago, by wksadmin Last Post 4 years 8 months ago by nagypeter 1 2	Replies:11 Views:7457	Last Post by nagypeter 4 years 8 months ago
Switching to another root during CCSD calculation of N2 triplet Category: Running MRCC Topic started 4 years 8 months ago, by Jos Suijker Last Post 4 years 8 months ago by Jos Suijker	Replies:2 Views:2774	Last Post by Jos Suijker 4 years 8 months ago
UHF-CCSDT vs ROHF-CCSDT 2rdm Category: Running MRCC Topic started 4 years 9 months ago, by huangbi Last Post 4 years 9 months ago by huangbi	Replies:0 Views:3086	Last Post by huangbi 4 years 9 months ago
Calculating excited states in different symmetries Category: Running MRCC Topic started 4 years 10 months ago, by Jos Suijker Last Post 4 years 10 months ago by Jos Suijker	Replies:2 Views:2551	Last Post by Jos Suijker 4 years 10 months ago
"Fatal error in exec scf" when running DF-HF in OpenMP parallelization Category: Running MRCC Topic started 4 years 10 months ago, by benshi97 Last Post 4 years 10 months ago by benshi97	Replies:3 Views:2669	Last Post by benshi97 4 years 10 months ago
Parallelization of LNO-CCSD(T) Category: Running MRCC Topic started 4 years 10 months ago, by benshi97 Last Post 4 years 10 months ago by nagypeter	Replies:2 Views:2719	Last Post by nagypeter 4 years 10 months ago
Best practices for parallel performance/scaling Category: Running MRCC Topic started 4 years 10 months ago, by MXvo5e35 Last Post 4 years 10 months ago by nagypeter 1 2	Replies:7 Views:7499	Last Post by nagypeter 4 years 10 months ago
Threading-related segfaults in higher-order CC(n)(n+1) calculations Category: Running MRCC Topic started 4 years 11 months ago, by MXvo5e35 Last Post 4 years 11 months ago by kallay	Replies:4 Views:2673	Last Post by kallay 4 years 11 months ago
How to calculate molecule energy in solvent?? Category: Running MRCC Topic started 5 years 4 weeks ago, by dmsamosvat Last Post 5 years 4 weeks ago by kallay	Replies:1 Views:2793	Last Post by kallay 5 years 4 weeks ago
Running MRCC with MPI tasks on multiple compute nodes Category: Running MRCC Topic started 5 years 2 months ago, by ddatta Last Post 5 years 2 months ago by nagypeter	Replies:5 Views:4187	Last Post by nagypeter 5 years 2 months ago
atomic charges and spin densities Category: Running MRCC Topic started 5 years 2 months ago, by sodohsunf Last Post 5 years 2 months ago by sodohsunf	Replies:2 Views:2752	Last Post by sodohsunf 5 years 2 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 5 years 3 months ago, by lsvvvt Last Post 5 years 3 months ago by lsvvvt	Replies:3 Views:2813	Last Post by lsvvvt 5 years 3 months ago
Running with MPI and OpenMP Category: Running MRCC Topic started 5 years 4 months ago, by cdc Last Post 5 years 4 months ago by cdc	Replies:5 Views:5073	Last Post by cdc 5 years 4 months ago
Multithreaded performance of DF-CCSD(T) Category: Running MRCC Topic started 5 years 5 months ago, by ddatta Last Post 5 years 5 months ago by nagypeter	Replies:4 Views:3138	Last Post by nagypeter 5 years 5 months ago
Severe performance regression of CCSDT between the 2019 and 2020 binaries Category: Running MRCC Topic started 5 years 8 months ago, by TiborGY Last Post 5 years 5 months ago by TiborGY	Replies:5 Views:3756	Last Post by TiborGY 5 years 5 months ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 5 years 6 months ago, by diefenbach Last Post 5 years 5 months ago by diefenbach	Replies:2 Views:3553	Last Post by diefenbach 5 years 5 months ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 5 years 6 months ago, by marcingronowski Last Post 5 years 6 months ago by marcingronowski	Replies:0 Views:2794	Last Post by marcingronowski 5 years 6 months ago
MRCC MPI/OpenMP and SLURM Category: Running MRCC Topic started 5 years 6 months ago, by diefenbach Last Post 5 years 6 months ago by nagypeter	Replies:5 Views:11.9k	Last Post by nagypeter 5 years 6 months ago
Restarting MR-CCSD Category: Running MRCC Topic started 5 years 7 months ago, by marcingronowski Last Post 5 years 6 months ago by marcingronowski	Replies:4 Views:3182	Last Post by marcingronowski 5 years 6 months ago

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Running MRCC 205 topics

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