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
MCSCF - strange lack of convergence Category: Running MRCC Topic started 5 years 7 months ago, by marcingronowski Last Post 5 years 6 months ago by marcingronowski	Replies:2 Views:3573	Last Post by marcingronowski 5 years 6 months ago
OVO and core electrons, Category: Running MRCC Topic started 5 years 7 months ago, by marcingronowski Last Post 5 years 7 months ago by marcingronowski	Replies:2 Views:2839	Last Post by marcingronowski 5 years 7 months ago
Dirac interface and symmetry groups Category: Running MRCC Topic started 5 years 8 months ago, by Anna Z Last Post 5 years 8 months ago by Anna Z	Replies:0 Views:2752	Last Post by Anna Z 5 years 8 months ago
wrong with hamilton=X2Cmmf Category: Running MRCC Topic started 5 years 8 months ago, by yanmeiyu Last Post 5 years 8 months ago by yanmeiyu	Replies:4 Views:2929	Last Post by yanmeiyu 5 years 8 months ago
CCSDT / CCSDTQ on BS-UHF Singlet Reference Category: Running MRCC Topic started 5 years 9 months ago, by ghjones Last Post 5 years 9 months ago by ghjones	Replies:2 Views:2839	Last Post by ghjones 5 years 9 months ago
Problem with geometry optimization Category: Running MRCC Topic started 5 years 10 months ago, by bakowies Last Post 5 years 9 months ago by bakowies 1 2	Replies:6 Views:7824	Last Post by bakowies 5 years 9 months ago
Not recognizing symmetry Category: Running MRCC Topic started 5 years 10 months ago, by bkwx97 Last Post 5 years 10 months ago by nagypeter	Replies:3 Views:3021	Last Post by nagypeter 5 years 10 months ago
Molecular Electron Density Benchmark Category: Running MRCC Topic started 5 years 10 months ago, by lsvvvt Last Post 5 years 10 months ago by lsvvvt	Replies:0 Views:2840	Last Post by lsvvvt 5 years 10 months ago
interfacing MRCC with DIRAC Category: Running MRCC Topic started 7 years 10 months ago, by miro_ilias Last Post 5 years 10 months ago by pjerabek 1 2	Replies:7 Views:10.5k	Last Post by pjerabek 5 years 10 months ago
Is there any limitation for active space in multi-reference coupled-cluster? Category: Running MRCC Topic started 5 years 10 months ago, by cwang Last Post 5 years 10 months ago by kallay	Replies:1 Views:3042	Last Post by kallay 5 years 10 months ago
MRCC crashes in MP2(full) calculation with external RI basis sets Category: Running MRCC Topic started 5 years 10 months ago, by bakowies Last Post 5 years 10 months ago by bakowies	Replies:5 Views:3051	Last Post by bakowies 5 years 10 months ago
open-shell singlet MRCCSD? Category: Running MRCC Topic started 5 years 10 months ago, by irikura Last Post 5 years 10 months ago by irikura	Replies:0 Views:3112	Last Post by irikura 5 years 10 months ago
Run standalone calculations with the Dirac-Coulomb Hamiltonian? Category: Running MRCC Topic started 5 years 10 months ago, by cwang Last Post 5 years 10 months ago by Nike	Replies:2 Views:2781	Last Post by Nike 5 years 10 months ago
Latest binary does not seem to work with Molpro 2015 Category: Running MRCC Topic started 5 years 10 months ago, by TiborGY Last Post 5 years 10 months ago by TiborGY	Replies:2 Views:3361	Last Post by TiborGY 5 years 10 months ago
Fail with fort.56 with symm=1 Category: Running MRCC Topic started 5 years 11 months ago, by yanmeiyu Last Post 5 years 11 months ago by yanmeiyu	Replies:4 Views:2901	Last Post by yanmeiyu 5 years 11 months ago
NTOs Category: Running MRCC Topic started 6 years 2 months ago, by Edums Last Post 5 years 11 months ago by Edums 1 2 3	Replies:12 Views:12.3k	Last Post by Edums 5 years 11 months ago
Another restarting issue? Category: Running MRCC Topic started 5 years 11 months ago, by Edums Last Post 5 years 11 months ago by kallay	Replies:1 Views:2896	Last Post by kallay 5 years 11 months ago
restarting issue Category: Running MRCC Topic started 5 years 11 months ago, by prasenjitseal Last Post 5 years 11 months ago by Nike	Replies:2 Views:3001	Last Post by Nike 5 years 11 months ago
interfacing with cfour for dynamic polarizability Category: Running MRCC Topic started 5 years 11 months ago, by ankit7540 Last Post 5 years 11 months ago by ankit7540	Replies:2 Views:3164	Last Post by ankit7540 5 years 11 months ago
restart a calculation using rest=3 Category: Running MRCC Topic started 5 years 11 months ago, by yanmeiyu Last Post 5 years 11 months ago by yanmeiyu	Replies:2 Views:2980	Last Post by yanmeiyu 5 years 11 months ago

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Running MRCC 205 topics

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