Running MRCC 197 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
interfacing MRCC with DIRAC Category: Running MRCC Topic started 7 years 3 months ago, by miro_ilias Last Post 5 years 3 months ago by pjerabek 1 2	Replies:7 Views:9076	Last Post by pjerabek 5 years 3 months ago
Is there any limitation for active space in multi-reference coupled-cluster? Category: Running MRCC Topic started 5 years 3 months ago, by cwang Last Post 5 years 3 months ago by kallay	Replies:1 Views:2568	Last Post by kallay 5 years 3 months ago
MRCC crashes in MP2(full) calculation with external RI basis sets Category: Running MRCC Topic started 5 years 3 months ago, by bakowies Last Post 5 years 3 months ago by bakowies	Replies:5 Views:2577	Last Post by bakowies 5 years 3 months ago
open-shell singlet MRCCSD? Category: Running MRCC Topic started 5 years 4 months ago, by irikura Last Post 5 years 4 months ago by irikura	Replies:0 Views:2701	Last Post by irikura 5 years 4 months ago
Run standalone calculations with the Dirac-Coulomb Hamiltonian? Category: Running MRCC Topic started 5 years 4 months ago, by cwang Last Post 5 years 4 months ago by Nike	Replies:2 Views:2453	Last Post by Nike 5 years 4 months ago
Latest binary does not seem to work with Molpro 2015 Category: Running MRCC Topic started 5 years 4 months ago, by TiborGY Last Post 5 years 4 months ago by TiborGY	Replies:2 Views:2908	Last Post by TiborGY 5 years 4 months ago
Fail with fort.56 with symm=1 Category: Running MRCC Topic started 5 years 4 months ago, by yanmeiyu Last Post 5 years 4 months ago by yanmeiyu	Replies:4 Views:2554	Last Post by yanmeiyu 5 years 4 months ago
NTOs Category: Running MRCC Topic started 5 years 7 months ago, by Edums Last Post 5 years 4 months ago by Edums 1 2 3	Replies:12 Views:10.7k	Last Post by Edums 5 years 4 months ago
Another restarting issue? Category: Running MRCC Topic started 5 years 4 months ago, by Edums Last Post 5 years 4 months ago by kallay	Replies:1 Views:2531	Last Post by kallay 5 years 4 months ago
restarting issue Category: Running MRCC Topic started 5 years 4 months ago, by prasenjitseal Last Post 5 years 4 months ago by Nike	Replies:2 Views:2625	Last Post by Nike 5 years 4 months ago
interfacing with cfour for dynamic polarizability Category: Running MRCC Topic started 5 years 4 months ago, by ankit7540 Last Post 5 years 4 months ago by ankit7540	Replies:2 Views:2703	Last Post by ankit7540 5 years 4 months ago
restart a calculation using rest=3 Category: Running MRCC Topic started 5 years 4 months ago, by yanmeiyu Last Post 5 years 4 months ago by yanmeiyu	Replies:2 Views:2582	Last Post by yanmeiyu 5 years 4 months ago
memory size for an openmp or openmpi job Category: Running MRCC Topic started 5 years 4 months ago, by yanmeiyu Last Post 5 years 4 months ago by yanmeiyu 1 2	Replies:6 Views:6754	Last Post by yanmeiyu 5 years 4 months ago
Oscillator strength for LR-CCSD Category: Running MRCC Topic started 5 years 4 months ago, by Edums Last Post 5 years 4 months ago by Edums	Replies:2 Views:2493	Last Post by Edums 5 years 4 months ago
XMRCC error Category: Running MRCC Topic started 5 years 5 months ago, by prasenjitseal Last Post 5 years 5 months ago by kallay	Replies:1 Views:2681	Last Post by kallay 5 years 5 months ago
A running error for the P state Category: Running MRCC Topic started 5 years 5 months ago, by yanmeiyu Last Post 5 years 5 months ago by yanmeiyu	Replies:3 Views:2299	Last Post by yanmeiyu 5 years 5 months ago
property calculation via Dirac interface Category: Running MRCC Topic started 5 years 6 months ago, by yanmeiyu Last Post 5 years 5 months ago by yanmeiyu	Replies:4 Views:2454	Last Post by yanmeiyu 5 years 5 months ago
Feed in ORCA gbw file as initial guess for CCSDT calculations Category: Running MRCC Topic started 5 years 8 months ago, by duanchenru Last Post 5 years 5 months ago by SBehnle	Replies:1 Views:3386	Last Post by SBehnle 5 years 5 months ago
Fatal error in cp VARS VARS.old. Category: Running MRCC Topic started 5 years 6 months ago, by yanmeiyu Last Post 5 years 6 months ago by yanmeiyu	Replies:2 Views:2411	Last Post by yanmeiyu 5 years 6 months ago
Invalid spatial symmetry Category: Running MRCC Topic started 5 years 6 months ago, by SNorth Last Post 5 years 6 months ago by kallay	Replies:2 Views:2530	Last Post by kallay 5 years 6 months ago

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Running MRCC 197 topics

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