Running MRCC 200 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
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 7 years 2 months ago, by tcclab Last Post 7 years 2 months ago by nagypeter 1 2	Replies:7 Views:8234	Last Post by nagypeter 7 years 2 months ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 7 years 4 months ago, by cwang Last Post 7 years 4 months ago by kallay	Replies:1 Views:3455	Last Post by kallay 7 years 4 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 7 years 4 months ago, by bakowies Last Post 7 years 4 months ago by kallay	Replies:1 Views:3941	Last Post by kallay 7 years 4 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 7 years 7 months ago, by chburger Last Post 7 years 5 months ago by nagypeter	Replies:2 Views:3957	Last Post by nagypeter 7 years 5 months ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 7 years 6 months ago, by rayultine Last Post 7 years 6 months ago by kallay 1 2	Replies:7 Views:9211	Last Post by kallay 7 years 6 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 7 years 6 months ago, by Nike Last Post 7 years 6 months ago by Nike	Replies:0 Views:3254	Last Post by Nike 7 years 6 months ago
wrong auto DF-SCF basis for def2 bases Category: Running MRCC Topic started 7 years 6 months ago, by hokru Last Post 7 years 6 months ago by hokru	Replies:2 Views:3463	Last Post by hokru 7 years 6 months ago
CC higher than ROHF when using CFOUR interface Category: Running MRCC Topic started 7 years 6 months ago, by Nike Last Post 7 years 6 months ago by Nike	Replies:2 Views:3315	Last Post by Nike 7 years 6 months ago
CCSDT(Q) method not found in some systems Category: Running MRCC Topic started 7 years 7 months ago, by aannabe Last Post 7 years 7 months ago by kallay	Replies:1 Views:3353	Last Post by kallay 7 years 7 months ago
Geometry problem in optimization Category: Running MRCC Topic started 7 years 7 months ago, by rayxalapa Last Post 7 years 7 months ago by jcsontos	Replies:3 Views:3698	Last Post by jcsontos 7 years 7 months ago
Combining rest=1 and rest=2 Category: Running MRCC Topic started 7 years 10 months ago, by Nike Last Post 7 years 9 months ago by kallay	Replies:3 Views:3281	Last Post by kallay 7 years 9 months ago
FCI does not work in some cases Category: Running MRCC Topic started 7 years 10 months ago, by leos Last Post 7 years 9 months ago by leos 1 2	Replies:8 Views:9546	Last Post by leos 7 years 9 months ago
local CCSD(T) does not converge Category: Running MRCC Topic started 7 years 10 months ago, by EugeneP Last Post 7 years 10 months ago by EugeneP	Replies:4 Views:4334	Last Post by EugeneP 7 years 10 months ago
Using DENSITY file for the restarting calc=SCF Category: Running MRCC Topic started 7 years 10 months ago, by nesquik91 Last Post 7 years 10 months ago by kallay	Replies:1 Views:3563	Last Post by kallay 7 years 10 months ago
Not recognizing symmetry properly Category: Running MRCC Topic started 7 years 11 months ago, by bkwx97 Last Post 7 years 11 months ago by bkwx97	Replies:2 Views:3500	Last Post by bkwx97 7 years 11 months ago
Choosing ccprog=ccsd via CFour interface Category: Running MRCC Topic started 7 years 11 months ago, by jskennyu Last Post 7 years 11 months ago by jskennyu	Replies:4 Views:4307	Last Post by jskennyu 7 years 11 months ago
Seg fault in CCSDTQP NMR calculation Category: Running MRCC Topic started 8 years 1 month ago, by d2wilson Last Post 8 years 1 month ago by kallay	Replies:2 Views:4707	Last Post by kallay 8 years 1 month ago
Possible bug in properties module ? Category: Running MRCC Topic started 8 years 2 months ago, by SBehnle Last Post 8 years 2 months ago by SBehnle	Replies:2 Views:4032	Last Post by SBehnle 8 years 2 months ago
Strange DFT problem Category: Running MRCC Topic started 8 years 2 months ago, by bakowies Last Post 8 years 2 months ago by bakowies	Replies:4 Views:4209	Last Post by bakowies 8 years 2 months ago
The mystery of the change in memory requirements Category: Running MRCC Topic started 8 years 2 months ago, by Nike Last Post 8 years 2 months ago by Nike	Replies:1 Views:3757	Last Post by Nike 8 years 2 months ago

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Running MRCC 200 topics

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