Running MRCC 180 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
Not recognizing symmetry Category: Running MRCC Topic started 4 years 3 months ago, by bkwx97 Last Post 4 years 3 months ago by nagypeter	Replies:3 Views:1863	Last Post by nagypeter 4 years 3 months ago
Molecular Electron Density Benchmark Category: Running MRCC Topic started 4 years 3 months ago, by lsvvvt Last Post 4 years 3 months ago by lsvvvt	Replies:0 Views:1720	Last Post by lsvvvt 4 years 3 months ago
interfacing MRCC with DIRAC Category: Running MRCC Topic started 6 years 3 months ago, by miro_ilias Last Post 4 years 3 months ago by pjerabek 1 2	Replies:7 Views:6859	Last Post by pjerabek 4 years 3 months ago
Is there any limitation for active space in multi-reference coupled-cluster? Category: Running MRCC Topic started 4 years 3 months ago, by cwang Last Post 4 years 3 months ago by kallay	Replies:1 Views:1829	Last Post by kallay 4 years 3 months ago
MRCC crashes in MP2(full) calculation with external RI basis sets Category: Running MRCC Topic started 4 years 3 months ago, by bakowies Last Post 4 years 3 months ago by bakowies	Replies:5 Views:1841	Last Post by bakowies 4 years 3 months ago
open-shell singlet MRCCSD? Category: Running MRCC Topic started 4 years 4 months ago, by irikura Last Post 4 years 4 months ago by irikura	Replies:0 Views:1962	Last Post by irikura 4 years 4 months ago
Run standalone calculations with the Dirac-Coulomb Hamiltonian? Category: Running MRCC Topic started 4 years 4 months ago, by cwang Last Post 4 years 4 months ago by Nike	Replies:2 Views:1770	Last Post by Nike 4 years 4 months ago
Latest binary does not seem to work with Molpro 2015 Category: Running MRCC Topic started 4 years 4 months ago, by TiborGY Last Post 4 years 4 months ago by TiborGY	Replies:2 Views:2119	Last Post by TiborGY 4 years 4 months ago
Fail with fort.56 with symm=1 Category: Running MRCC Topic started 4 years 4 months ago, by yanmeiyu Last Post 4 years 4 months ago by yanmeiyu	Replies:4 Views:1864	Last Post by yanmeiyu 4 years 4 months ago
NTOs Category: Running MRCC Topic started 4 years 7 months ago, by Edums Last Post 4 years 4 months ago by Edums 1 2 3	Replies:12 Views:7705	Last Post by Edums 4 years 4 months ago
Another restarting issue? Category: Running MRCC Topic started 4 years 4 months ago, by Edums Last Post 4 years 4 months ago by kallay	Replies:1 Views:1840	Last Post by kallay 4 years 4 months ago
restarting issue Category: Running MRCC Topic started 4 years 4 months ago, by prasenjitseal Last Post 4 years 4 months ago by Nike	Replies:2 Views:1932	Last Post by Nike 4 years 4 months ago
interfacing with cfour for dynamic polarizability Category: Running MRCC Topic started 4 years 4 months ago, by ankit7540 Last Post 4 years 4 months ago by ankit7540	Replies:2 Views:1933	Last Post by ankit7540 4 years 4 months ago
restart a calculation using rest=3 Category: Running MRCC Topic started 4 years 4 months ago, by yanmeiyu Last Post 4 years 4 months ago by yanmeiyu	Replies:2 Views:1890	Last Post by yanmeiyu 4 years 4 months ago
memory size for an openmp or openmpi job Category: Running MRCC Topic started 4 years 4 months ago, by yanmeiyu Last Post 4 years 4 months ago by yanmeiyu 1 2	Replies:6 Views:4862	Last Post by yanmeiyu 4 years 4 months ago
Oscillator strength for LR-CCSD Category: Running MRCC Topic started 4 years 4 months ago, by Edums Last Post 4 years 4 months ago by Edums	Replies:2 Views:1796	Last Post by Edums 4 years 4 months ago
XMRCC error Category: Running MRCC Topic started 4 years 5 months ago, by prasenjitseal Last Post 4 years 5 months ago by kallay	Replies:1 Views:1989	Last Post by kallay 4 years 5 months ago
A running error for the P state Category: Running MRCC Topic started 4 years 5 months ago, by yanmeiyu Last Post 4 years 5 months ago by yanmeiyu	Replies:3 Views:1643	Last Post by yanmeiyu 4 years 5 months ago
property calculation via Dirac interface Category: Running MRCC Topic started 4 years 6 months ago, by yanmeiyu Last Post 4 years 5 months ago by yanmeiyu	Replies:4 Views:1742	Last Post by yanmeiyu 4 years 5 months ago
Feed in ORCA gbw file as initial guess for CCSDT calculations Category: Running MRCC Topic started 4 years 8 months ago, by duanchenru Last Post 4 years 5 months ago by SBehnle	Replies:1 Views:2591	Last Post by SBehnle 4 years 5 months ago

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Running MRCC 180 topics

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