Running MRCC 209 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
Fatal Error in exec SCF (LNO-CCSD(T)) Category: Running MRCC Topic started 4 years 8 months ago, by chburger Last Post 4 years 8 months ago by nagypeter	Replies:1 Views:3081	Last Post by nagypeter 4 years 8 months ago
CC(n) behaviour when memory is insufficient Category: Running MRCC Topic started 4 years 9 months ago, by MXvo5e35 Last Post 4 years 9 months ago by MXvo5e35	Replies:2 Views:3428	Last Post by MXvo5e35 4 years 9 months ago
Basis set in GENBAS not found Category: Running MRCC Topic started 4 years 10 months ago, by MXvo5e35 Last Post 4 years 10 months ago by Nike	Replies:3 Views:4814	Last Post by Nike 4 years 10 months ago
A question about scf convergence Category: Running MRCC Topic started 4 years 11 months ago, by cwang Last Post 4 years 11 months ago by cwang	Replies:0 Views:3013	Last Post by cwang 4 years 11 months ago
Fcidump from MRCC and PySCF Category: Running MRCC Topic started 4 years 11 months ago, by cwang Last Post 4 years 11 months ago by cwang	Replies:4 Views:3458	Last Post by cwang 4 years 11 months ago
Basis set is not specified, Patch, Compiling issues Category: Running MRCC Topic started 5 years 1 month ago, by wksadmin Last Post 5 years 1 month ago by nagypeter 1 2	Replies:11 Views:8374	Last Post by nagypeter 5 years 1 month ago
Switching to another root during CCSD calculation of N2 triplet Category: Running MRCC Topic started 5 years 1 month ago, by Jos Suijker Last Post 5 years 1 month ago by Jos Suijker	Replies:2 Views:3153	Last Post by Jos Suijker 5 years 1 month ago
UHF-CCSDT vs ROHF-CCSDT 2rdm Category: Running MRCC Topic started 5 years 2 months ago, by huangbi Last Post 5 years 2 months ago by huangbi	Replies:0 Views:3463	Last Post by huangbi 5 years 2 months ago
Calculating excited states in different symmetries Category: Running MRCC Topic started 5 years 3 months ago, by Jos Suijker Last Post 5 years 2 months ago by Jos Suijker	Replies:2 Views:2911	Last Post by Jos Suijker 5 years 2 months ago
"Fatal error in exec scf" when running DF-HF in OpenMP parallelization Category: Running MRCC Topic started 5 years 3 months ago, by benshi97 Last Post 5 years 3 months ago by benshi97	Replies:3 Views:3027	Last Post by benshi97 5 years 3 months ago
Parallelization of LNO-CCSD(T) Category: Running MRCC Topic started 5 years 3 months ago, by benshi97 Last Post 5 years 3 months ago by nagypeter	Replies:2 Views:3113	Last Post by nagypeter 5 years 3 months ago
Best practices for parallel performance/scaling Category: Running MRCC Topic started 5 years 3 months ago, by MXvo5e35 Last Post 5 years 3 months ago by nagypeter 1 2	Replies:7 Views:8467	Last Post by nagypeter 5 years 3 months ago
Threading-related segfaults in higher-order CC(n)(n+1) calculations Category: Running MRCC Topic started 5 years 3 months ago, by MXvo5e35 Last Post 5 years 3 months ago by kallay	Replies:4 Views:2975	Last Post by kallay 5 years 3 months ago
How to calculate molecule energy in solvent?? Category: Running MRCC Topic started 5 years 5 months ago, by dmsamosvat Last Post 5 years 5 months ago by kallay	Replies:1 Views:3203	Last Post by kallay 5 years 5 months ago
Running MRCC with MPI tasks on multiple compute nodes Category: Running MRCC Topic started 5 years 7 months ago, by ddatta Last Post 5 years 6 months ago by nagypeter	Replies:5 Views:4607	Last Post by nagypeter 5 years 6 months ago
atomic charges and spin densities Category: Running MRCC Topic started 5 years 7 months ago, by sodohsunf Last Post 5 years 7 months ago by sodohsunf	Replies:2 Views:3127	Last Post by sodohsunf 5 years 7 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 5 years 8 months ago, by lsvvvt Last Post 5 years 7 months ago by lsvvvt	Replies:3 Views:3222	Last Post by lsvvvt 5 years 7 months ago
Running with MPI and OpenMP Category: Running MRCC Topic started 5 years 9 months ago, by cdc Last Post 5 years 9 months ago by cdc	Replies:5 Views:5517	Last Post by cdc 5 years 9 months ago
Multithreaded performance of DF-CCSD(T) Category: Running MRCC Topic started 5 years 10 months ago, by ddatta Last Post 5 years 9 months ago by nagypeter	Replies:4 Views:3558	Last Post by nagypeter 5 years 9 months ago
Severe performance regression of CCSDT between the 2019 and 2020 binaries Category: Running MRCC Topic started 6 years 1 month ago, by TiborGY Last Post 5 years 10 months ago by TiborGY	Replies:5 Views:4192	Last Post by TiborGY 5 years 10 months ago

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Running MRCC 209 topics

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