Running MRCC 207 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
Basis set in GENBAS not found Category: Running MRCC Topic started 4 years 9 months ago, by MXvo5e35 Last Post 4 years 9 months ago by Nike	Replies:3 Views:4680	Last Post by Nike 4 years 9 months ago
A question about scf convergence Category: Running MRCC Topic started 4 years 10 months ago, by cwang Last Post 4 years 10 months ago by cwang	Replies:0 Views:2937	Last Post by cwang 4 years 10 months ago
Fcidump from MRCC and PySCF Category: Running MRCC Topic started 4 years 10 months ago, by cwang Last Post 4 years 10 months ago by cwang	Replies:4 Views:3377	Last Post by cwang 4 years 10 months ago
Basis set is not specified, Patch, Compiling issues Category: Running MRCC Topic started 5 years 1 week ago, by wksadmin Last Post 4 years 11 months ago by nagypeter 1 2	Replies:11 Views:8149	Last Post by nagypeter 4 years 11 months ago
Switching to another root during CCSD calculation of N2 triplet Category: Running MRCC Topic started 5 years 1 week ago, by Jos Suijker Last Post 5 years 1 week ago by Jos Suijker	Replies:2 Views:3062	Last Post by Jos Suijker 5 years 1 week ago
UHF-CCSDT vs ROHF-CCSDT 2rdm Category: Running MRCC Topic started 5 years 1 month ago, by huangbi Last Post 5 years 1 month ago by huangbi	Replies:0 Views:3374	Last Post by huangbi 5 years 1 month ago
Calculating excited states in different symmetries Category: Running MRCC Topic started 5 years 2 months ago, by Jos Suijker Last Post 5 years 1 month ago by Jos Suijker	Replies:2 Views:2822	Last Post by Jos Suijker 5 years 1 month ago
"Fatal error in exec scf" when running DF-HF in OpenMP parallelization Category: Running MRCC Topic started 5 years 2 months ago, by benshi97 Last Post 5 years 2 months ago by benshi97	Replies:3 Views:2949	Last Post by benshi97 5 years 2 months ago
Parallelization of LNO-CCSD(T) Category: Running MRCC Topic started 5 years 2 months ago, by benshi97 Last Post 5 years 2 months ago by nagypeter	Replies:2 Views:3034	Last Post by nagypeter 5 years 2 months ago
Best practices for parallel performance/scaling Category: Running MRCC Topic started 5 years 2 months ago, by MXvo5e35 Last Post 5 years 2 months ago by nagypeter 1 2	Replies:7 Views:8259	Last Post by nagypeter 5 years 2 months ago
Threading-related segfaults in higher-order CC(n)(n+1) calculations Category: Running MRCC Topic started 5 years 2 months ago, by MXvo5e35 Last Post 5 years 2 months ago by kallay	Replies:4 Views:2911	Last Post by kallay 5 years 2 months ago
How to calculate molecule energy in solvent?? Category: Running MRCC Topic started 5 years 4 months ago, by dmsamosvat Last Post 5 years 4 months ago by kallay	Replies:1 Views:3114	Last Post by kallay 5 years 4 months ago
Running MRCC with MPI tasks on multiple compute nodes Category: Running MRCC Topic started 5 years 6 months ago, by ddatta Last Post 5 years 5 months ago by nagypeter	Replies:5 Views:4501	Last Post by nagypeter 5 years 5 months ago
atomic charges and spin densities Category: Running MRCC Topic started 5 years 6 months ago, by sodohsunf Last Post 5 years 6 months ago by sodohsunf	Replies:2 Views:3035	Last Post by sodohsunf 5 years 6 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 5 years 7 months ago, by lsvvvt Last Post 5 years 6 months ago by lsvvvt	Replies:3 Views:3106	Last Post by lsvvvt 5 years 6 months ago
Running with MPI and OpenMP Category: Running MRCC Topic started 5 years 8 months ago, by cdc Last Post 5 years 8 months ago by cdc	Replies:5 Views:5432	Last Post by cdc 5 years 8 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:3446	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 6 years 1 week ago, by TiborGY Last Post 5 years 9 months ago by TiborGY	Replies:5 Views:4074	Last Post by TiborGY 5 years 9 months ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 5 years 9 months ago, by diefenbach Last Post 5 years 9 months ago by diefenbach	Replies:2 Views:3814	Last Post by diefenbach 5 years 9 months ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 5 years 9 months ago, by marcingronowski Last Post 5 years 9 months ago by marcingronowski	Replies:0 Views:3038	Last Post by marcingronowski 5 years 9 months ago

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Running MRCC 207 topics

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