Running MRCC 190 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
Combining rest=1 and rest=2 Category: Running MRCC Topic started 7 years 2 months ago, by Nike Last Post 7 years 2 months ago by kallay	Replies:3 Views:2926	Last Post by kallay 7 years 2 months ago
FCI does not work in some cases Category: Running MRCC Topic started 7 years 2 months ago, by leos Last Post 7 years 2 months ago by leos 1 2	Replies:8 Views:8560	Last Post by leos 7 years 2 months ago
local CCSD(T) does not converge Category: Running MRCC Topic started 7 years 3 months ago, by EugeneP Last Post 7 years 3 months ago by EugeneP	Replies:4 Views:3945	Last Post by EugeneP 7 years 3 months ago
Using DENSITY file for the restarting calc=SCF Category: Running MRCC Topic started 7 years 3 months ago, by nesquik91 Last Post 7 years 3 months ago by kallay	Replies:1 Views:3145	Last Post by kallay 7 years 3 months ago
Not recognizing symmetry properly Category: Running MRCC Topic started 7 years 4 months ago, by bkwx97 Last Post 7 years 4 months ago by bkwx97	Replies:2 Views:3186	Last Post by bkwx97 7 years 4 months ago
Choosing ccprog=ccsd via CFour interface Category: Running MRCC Topic started 7 years 4 months ago, by jskennyu Last Post 7 years 4 months ago by jskennyu	Replies:4 Views:3931	Last Post by jskennyu 7 years 4 months ago
Seg fault in CCSDTQP NMR calculation Category: Running MRCC Topic started 7 years 6 months ago, by d2wilson Last Post 7 years 6 months ago by kallay	Replies:2 Views:4305	Last Post by kallay 7 years 6 months ago
Possible bug in properties module ? Category: Running MRCC Topic started 7 years 6 months ago, by SBehnle Last Post 7 years 6 months ago by SBehnle	Replies:2 Views:3669	Last Post by SBehnle 7 years 6 months ago
Strange DFT problem Category: Running MRCC Topic started 7 years 7 months ago, by bakowies Last Post 7 years 7 months ago by bakowies	Replies:4 Views:3813	Last Post by bakowies 7 years 7 months ago
The mystery of the change in memory requirements Category: Running MRCC Topic started 7 years 7 months ago, by Nike Last Post 7 years 7 months ago by Nike	Replies:1 Views:3351	Last Post by Nike 7 years 7 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 7 years 8 months ago, by Nike Last Post 7 years 8 months ago by Nike	Replies:0 Views:3326	Last Post by Nike 7 years 8 months ago
optalg=bfgs not working with basopt? Category: Running MRCC Topic started 7 years 9 months ago, by Nike Last Post 7 years 9 months ago by Nike 1 2	Replies:6 Views:7795	Last Post by Nike 7 years 9 months ago
Strange results with cc-pcvtz vs. aug-cc-pcvtz Category: Running MRCC Topic started 7 years 10 months ago, by bkwx97 Last Post 7 years 9 months ago by bkwx97	Replies:2 Views:3360	Last Post by bkwx97 7 years 9 months ago
No SCF convergence -> CC energies + mem for LRCC Category: Running MRCC Topic started 7 years 10 months ago, by rayultine Last Post 7 years 10 months ago by rayultine	Replies:4 Views:4246	Last Post by rayultine 7 years 10 months ago
CC3 oscillator strength Category: Running MRCC Topic started 9 years 7 months ago, by achin Last Post 7 years 10 months ago by kallay 1 2	Replies:6 Views:10.4k	Last Post by kallay 7 years 10 months ago
Setting a scratch directory? Category: Running MRCC Topic started 7 years 11 months ago, by bkwx97 Last Post 7 years 11 months ago by jcsontos	Replies:1 Views:7120	Last Post by jcsontos 7 years 11 months ago
printing MO coefficients? Category: Running MRCC Topic started 8 years 2 weeks ago, by rayultine Last Post 7 years 11 months ago by kallay 1 2	Replies:9 Views:8854	Last Post by kallay 7 years 11 months ago
Amber-MRCC dRPA Category: Running MRCC Topic started 8 years 4 days ago, by gyorgy.ferenczy Last Post 8 years 2 days ago by kallay	Replies:1 Views:3582	Last Post by kallay 8 years 2 days ago
Difference between molpro and mrcc fci Category: Running MRCC Topic started 8 years 3 weeks ago, by cwang Last Post 8 years 2 weeks ago by cwang	Replies:4 Views:4889	Last Post by cwang 8 years 2 weeks ago
User-defined basis set Category: Running MRCC Topic started 8 years 3 weeks ago, by cwang Last Post 8 years 3 weeks ago by cwang	Replies:2 Views:3689	Last Post by cwang 8 years 3 weeks ago

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Running MRCC 190 topics

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