Running MRCC 207 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
Using DENSITY file for the restarting calc=SCF Category: Running MRCC Topic started 8 years 7 months ago, by nesquik91 Last Post 8 years 7 months ago by kallay	Replies:1 Views:4132	Last Post by kallay 8 years 7 months ago
Not recognizing symmetry properly Category: Running MRCC Topic started 8 years 7 months ago, by bkwx97 Last Post 8 years 7 months ago by bkwx97	Replies:2 Views:4045	Last Post by bkwx97 8 years 7 months ago
Choosing ccprog=ccsd via CFour interface Category: Running MRCC Topic started 8 years 8 months ago, by jskennyu Last Post 8 years 8 months ago by jskennyu	Replies:4 Views:4964	Last Post by jskennyu 8 years 8 months ago
Seg fault in CCSDTQP NMR calculation Category: Running MRCC Topic started 8 years 10 months ago, by d2wilson Last Post 8 years 10 months ago by kallay	Replies:2 Views:5312	Last Post by kallay 8 years 10 months ago
Possible bug in properties module ? Category: Running MRCC Topic started 8 years 10 months ago, by SBehnle Last Post 8 years 10 months ago by SBehnle	Replies:2 Views:4589	Last Post by SBehnle 8 years 10 months ago
Strange DFT problem Category: Running MRCC Topic started 8 years 11 months ago, by bakowies Last Post 8 years 10 months ago by bakowies	Replies:4 Views:4804	Last Post by bakowies 8 years 10 months ago
The mystery of the change in memory requirements Category: Running MRCC Topic started 8 years 11 months ago, by Nike Last Post 8 years 11 months ago by Nike	Replies:1 Views:4350	Last Post by Nike 8 years 11 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 9 years 1 week ago, by Nike Last Post 9 years 1 week ago by Nike	Replies:0 Views:4350	Last Post by Nike 9 years 1 week ago
optalg=bfgs not working with basopt? Category: Running MRCC Topic started 9 years 1 month ago, by Nike Last Post 9 years 4 weeks ago by Nike 1 2	Replies:6 Views:10.1k	Last Post by Nike 9 years 4 weeks ago
Strange results with cc-pcvtz vs. aug-cc-pcvtz Category: Running MRCC Topic started 9 years 1 month ago, by bkwx97 Last Post 9 years 1 month ago by bkwx97	Replies:2 Views:4250	Last Post by bkwx97 9 years 1 month ago
No SCF convergence -> CC energies + mem for LRCC Category: Running MRCC Topic started 9 years 2 months ago, by rayultine Last Post 9 years 2 months ago by rayultine	Replies:4 Views:5217	Last Post by rayultine 9 years 2 months ago
CC3 oscillator strength Category: Running MRCC Topic started 10 years 11 months ago, by achin Last Post 9 years 2 months ago by kallay 1 2	Replies:6 Views:12.9k	Last Post by kallay 9 years 2 months ago
Setting a scratch directory? Category: Running MRCC Topic started 9 years 3 months ago, by bkwx97 Last Post 9 years 3 months ago by jcsontos	Replies:1 Views:8217	Last Post by jcsontos 9 years 3 months ago
printing MO coefficients? Category: Running MRCC Topic started 9 years 4 months ago, by rayultine Last Post 9 years 3 months ago by kallay 1 2	Replies:9 Views:11.4k	Last Post by kallay 9 years 3 months ago
Amber-MRCC dRPA Category: Running MRCC Topic started 9 years 3 months ago, by gyorgy.ferenczy Last Post 9 years 3 months ago by kallay	Replies:1 Views:4498	Last Post by kallay 9 years 3 months ago
Difference between molpro and mrcc fci Category: Running MRCC Topic started 9 years 4 months ago, by cwang Last Post 9 years 4 months ago by cwang	Replies:4 Views:6326	Last Post by cwang 9 years 4 months ago
User-defined basis set Category: Running MRCC Topic started 9 years 4 months ago, by cwang Last Post 9 years 4 months ago by cwang	Replies:2 Views:4714	Last Post by cwang 9 years 4 months ago
Multi-reference CC active space setting for Sc2 Category: Running MRCC Topic started 9 years 4 months ago, by ccu_tsai Last Post 9 years 4 months ago by ccu_tsai	Replies:2 Views:4570	Last Post by ccu_tsai 9 years 4 months ago
Less vir. orb. in CCSDT calculation with Molpro Category: Running MRCC Topic started 9 years 6 months ago, by pjerabek Last Post 9 years 6 months ago by pjerabek 1 2	Replies:7 Views:11.6k	Last Post by pjerabek 9 years 6 months ago
ccprog=ccsd fails for dens=2 Category: Running MRCC Topic started 9 years 10 months ago, by jskennyu Last Post 9 years 10 months ago by kallay	Replies:3 Views:4747	Last Post by kallay 9 years 10 months ago

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Running MRCC 207 topics

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