Running MRCC 203 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
Possible bug in properties module ? Category: Running MRCC Topic started 8 years 3 months ago, by SBehnle Last Post 8 years 3 months ago by SBehnle	Replies:2 Views:4119	Last Post by SBehnle 8 years 3 months ago
Strange DFT problem Category: Running MRCC Topic started 8 years 3 months ago, by bakowies Last Post 8 years 3 months ago by bakowies	Replies:4 Views:4301	Last Post by bakowies 8 years 3 months ago
The mystery of the change in memory requirements Category: Running MRCC Topic started 8 years 4 months ago, by Nike Last Post 8 years 4 months ago by Nike	Replies:1 Views:3855	Last Post by Nike 8 years 4 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 8 years 5 months ago, by Nike Last Post 8 years 5 months ago by Nike	Replies:0 Views:3808	Last Post by Nike 8 years 5 months ago
optalg=bfgs not working with basopt? Category: Running MRCC Topic started 8 years 6 months ago, by Nike Last Post 8 years 5 months ago by Nike 1 2	Replies:6 Views:8986	Last Post by Nike 8 years 5 months ago
Strange results with cc-pcvtz vs. aug-cc-pcvtz Category: Running MRCC Topic started 8 years 6 months ago, by bkwx97 Last Post 8 years 6 months ago by bkwx97	Replies:2 Views:3792	Last Post by bkwx97 8 years 6 months ago
No SCF convergence -> CC energies + mem for LRCC Category: Running MRCC Topic started 8 years 7 months ago, by rayultine Last Post 8 years 7 months ago by rayultine	Replies:4 Views:4721	Last Post by rayultine 8 years 7 months ago
CC3 oscillator strength Category: Running MRCC Topic started 10 years 4 months ago, by achin Last Post 8 years 7 months ago by kallay 1 2	Replies:6 Views:11.7k	Last Post by kallay 8 years 7 months ago
Setting a scratch directory? Category: Running MRCC Topic started 8 years 8 months ago, by bkwx97 Last Post 8 years 8 months ago by jcsontos	Replies:1 Views:7655	Last Post by jcsontos 8 years 8 months ago
printing MO coefficients? Category: Running MRCC Topic started 8 years 9 months ago, by rayultine Last Post 8 years 8 months ago by kallay 1 2	Replies:9 Views:10.2k	Last Post by kallay 8 years 8 months ago
Amber-MRCC dRPA Category: Running MRCC Topic started 8 years 8 months ago, by gyorgy.ferenczy Last Post 8 years 8 months ago by kallay	Replies:1 Views:4042	Last Post by kallay 8 years 8 months ago
Difference between molpro and mrcc fci Category: Running MRCC Topic started 8 years 9 months ago, by cwang Last Post 8 years 9 months ago by cwang	Replies:4 Views:5682	Last Post by cwang 8 years 9 months ago
User-defined basis set Category: Running MRCC Topic started 8 years 9 months ago, by cwang Last Post 8 years 9 months ago by cwang	Replies:2 Views:4184	Last Post by cwang 8 years 9 months ago
Multi-reference CC active space setting for Sc2 Category: Running MRCC Topic started 8 years 9 months ago, by ccu_tsai Last Post 8 years 9 months ago by ccu_tsai	Replies:2 Views:4094	Last Post by ccu_tsai 8 years 9 months ago
Less vir. orb. in CCSDT calculation with Molpro Category: Running MRCC Topic started 8 years 11 months ago, by pjerabek Last Post 8 years 11 months ago by pjerabek 1 2	Replies:7 Views:10.5k	Last Post by pjerabek 8 years 11 months ago
ccprog=ccsd fails for dens=2 Category: Running MRCC Topic started 9 years 3 months ago, by jskennyu Last Post 9 years 3 months ago by kallay	Replies:3 Views:4274	Last Post by kallay 9 years 3 months ago
VERSION ERROR of libiomp5.so library Category: Running MRCC Topic started 9 years 3 months ago, by Ziaei Last Post 9 years 3 months ago by Ziaei	Replies:5 Views:9869	Last Post by Ziaei 9 years 3 months ago
Multi-reference CC example input Category: Running MRCC Topic started 9 years 3 months ago, by Yuan_Liu Last Post 9 years 3 months ago by kallay	Replies:3 Views:6069	Last Post by kallay 9 years 3 months ago
Relaxed CCDENSITIES Category: Running MRCC Topic started 9 years 4 months ago, by pdem Last Post 9 years 4 months ago by pdem 1 2	Replies:6 Views:10.9k	Last Post by pdem 9 years 4 months ago
Problems requesting large memory for CCSDT(Q) Category: Running MRCC Topic started 10 years 10 months ago, by bakowies Last Post 9 years 6 months ago by kallay 1 2	Replies:9 Views:15.3k	Last Post by kallay 9 years 6 months ago

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Running MRCC 203 topics

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