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
Choosing ccprog=ccsd via CFour interface Category: Running MRCC Topic started 8 years 4 months ago, by jskennyu Last Post 8 years 4 months ago by jskennyu	Replies:4 Views:4634	Last Post by jskennyu 8 years 4 months ago
Seg fault in CCSDTQP NMR calculation Category: Running MRCC Topic started 8 years 6 months ago, by d2wilson Last Post 8 years 6 months ago by kallay	Replies:2 Views:5040	Last Post by kallay 8 years 6 months ago
Possible bug in properties module ? Category: Running MRCC Topic started 8 years 7 months ago, by SBehnle Last Post 8 years 7 months ago by SBehnle	Replies:2 Views:4325	Last Post by SBehnle 8 years 7 months ago
Strange DFT problem Category: Running MRCC Topic started 8 years 7 months ago, by bakowies Last Post 8 years 7 months ago by bakowies	Replies:4 Views:4524	Last Post by bakowies 8 years 7 months ago
The mystery of the change in memory requirements Category: Running MRCC Topic started 8 years 7 months ago, by Nike Last Post 8 years 7 months ago by Nike	Replies:1 Views:4055	Last Post by Nike 8 years 7 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 8 years 8 months ago, by Nike Last Post 8 years 8 months ago by Nike	Replies:0 Views:4021	Last Post by Nike 8 years 8 months ago
optalg=bfgs not working with basopt? Category: Running MRCC Topic started 8 years 9 months ago, by Nike Last Post 8 years 9 months ago by Nike 1 2	Replies:6 Views:9484	Last Post by Nike 8 years 9 months ago
Strange results with cc-pcvtz vs. aug-cc-pcvtz Category: Running MRCC Topic started 8 years 10 months ago, by bkwx97 Last Post 8 years 10 months ago by bkwx97	Replies:2 Views:3989	Last Post by bkwx97 8 years 10 months ago
No SCF convergence -> CC energies + mem for LRCC Category: Running MRCC Topic started 8 years 10 months ago, by rayultine Last Post 8 years 10 months ago by rayultine	Replies:4 Views:4932	Last Post by rayultine 8 years 10 months ago
CC3 oscillator strength Category: Running MRCC Topic started 10 years 7 months ago, by achin Last Post 8 years 11 months ago by kallay 1 2	Replies:6 Views:12.2k	Last Post by kallay 8 years 11 months ago
Setting a scratch directory? Category: Running MRCC Topic started 8 years 11 months ago, by bkwx97 Last Post 8 years 11 months ago by jcsontos	Replies:1 Views:7962	Last Post by jcsontos 8 years 11 months ago
printing MO coefficients? Category: Running MRCC Topic started 9 years 2 weeks ago, by rayultine Last Post 9 years 4 days ago by kallay 1 2	Replies:9 Views:10.8k	Last Post by kallay 9 years 4 days ago
Amber-MRCC dRPA Category: Running MRCC Topic started 9 years 1 week ago, by gyorgy.ferenczy Last Post 9 years 1 week ago by kallay	Replies:1 Views:4244	Last Post by kallay 9 years 1 week ago
Difference between molpro and mrcc fci Category: Running MRCC Topic started 9 years 4 weeks ago, by cwang Last Post 9 years 2 weeks ago by cwang	Replies:4 Views:5961	Last Post by cwang 9 years 2 weeks ago
User-defined basis set Category: Running MRCC Topic started 9 years 4 weeks ago, by cwang Last Post 9 years 4 weeks ago by cwang	Replies:2 Views:4420	Last Post by cwang 9 years 4 weeks ago
Multi-reference CC active space setting for Sc2 Category: Running MRCC Topic started 9 years 1 month ago, by ccu_tsai Last Post 9 years 1 month ago by ccu_tsai	Replies:2 Views:4287	Last Post by ccu_tsai 9 years 1 month ago
Less vir. orb. in CCSDT calculation with Molpro Category: Running MRCC Topic started 9 years 3 months ago, by pjerabek Last Post 9 years 2 months ago by pjerabek 1 2	Replies:7 Views:11k	Last Post by pjerabek 9 years 2 months ago
ccprog=ccsd fails for dens=2 Category: Running MRCC Topic started 9 years 6 months ago, by jskennyu Last Post 9 years 6 months ago by kallay	Replies:3 Views:4490	Last Post by kallay 9 years 6 months ago
VERSION ERROR of libiomp5.so library Category: Running MRCC Topic started 9 years 6 months ago, by Ziaei Last Post 9 years 6 months ago by Ziaei	Replies:5 Views:10.3k	Last Post by Ziaei 9 years 6 months ago
Multi-reference CC example input Category: Running MRCC Topic started 9 years 7 months ago, by Yuan_Liu Last Post 9 years 7 months ago by kallay	Replies:3 Views:6305	Last Post by kallay 9 years 7 months ago

Time to create page: 0.019 seconds

Running MRCC 205 topics

MRCC Login