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
Relaxed CCDENSITIES Category: Running MRCC Topic started 9 years 7 months ago, by pdem Last Post 9 years 7 months ago by pdem 1 2	Replies:6 Views:11.5k	Last Post by pdem 9 years 7 months ago
Problems requesting large memory for CCSDT(Q) Category: Running MRCC Topic started 11 years 1 month ago, by bakowies Last Post 9 years 9 months ago by kallay 1 2	Replies:9 Views:15.9k	Last Post by kallay 9 years 9 months ago
RHF Discrepancy between MRCC and MOLPRO Category: Running MRCC Topic started 9 years 9 months ago, by Nike Last Post 9 years 9 months ago by Nike	Replies:2 Views:5273	Last Post by Nike 9 years 9 months ago
Backspace error in the testing suite jobs Category: Running MRCC Topic started 10 years 2 weeks ago, by dolgonos Last Post 10 years 2 weeks ago by dolgonos	Replies:2 Views:4651	Last Post by dolgonos 10 years 2 weeks ago
Initial Guess Category: Running MRCC Topic started 10 years 2 weeks ago, by ccqc Last Post 10 years 2 weeks ago by kallay	Replies:1 Views:4338	Last Post by kallay 10 years 2 weeks ago
OMP MRCC hanging process Category: Running MRCC Topic started 10 years 7 months ago, by lixpas Last Post 10 years 7 months ago by kallay	Replies:1 Views:4319	Last Post by kallay 10 years 7 months ago
how to define maxact Category: Running MRCC Topic started 10 years 7 months ago, by yanmeiyu Last Post 10 years 7 months ago by yanmeiyu 1 2 3	Replies:14 Views:15.4k	Last Post by yanmeiyu 10 years 7 months ago
poor performance of OpenMP version Category: Running MRCC Topic started 10 years 7 months ago, by kipeters Last Post 10 years 7 months ago by kallay 1 2	Replies:6 Views:11.2k	Last Post by kallay 10 years 7 months ago
"Invalid spatial symmetry!" problem in CCSD(T) Category: Running MRCC Topic started 10 years 8 months ago, by mradon Last Post 10 years 8 months ago by mradon	Replies:2 Views:4761	Last Post by mradon 10 years 8 months ago
Running MRCC optimizations in a stepwise fashion Category: Running MRCC Topic started 11 years 5 months ago, by rayultine Last Post 10 years 8 months ago by kallay 1 2 3	Replies:17 Views:19.2k	Last Post by kallay 10 years 8 months ago
dirac interface-- Fatal error in mrcc. Category: Running MRCC Topic started 10 years 8 months ago, by yanmeiyu Last Post 10 years 8 months ago by yanmeiyu 1 2 3	Replies:13 Views:15.4k	Last Post by yanmeiyu 10 years 8 months ago
Problems: C atom, cc-pV5Z basis set Category: Running MRCC Topic started 10 years 9 months ago, by bakowies Last Post 10 years 9 months ago by kallay	Replies:1 Views:4756	Last Post by kallay 10 years 9 months ago
Problems with CCSDT restart Category: Running MRCC Topic started 11 years 1 month ago, by bakowies Last Post 11 years 1 month ago by kallay	Replies:2 Views:5289	Last Post by kallay 11 years 1 month ago
basis set problem Category: Running MRCC Topic started 11 years 6 months ago, by Ziaei Last Post 11 years 6 months ago by kallay 1 2	Replies:9 Views:11.7k	Last Post by kallay 11 years 6 months ago
Error at termination of mrcc 2 Category: Running MRCC Topic started 11 years 6 months ago, by tamas821 Last Post 11 years 6 months ago by kallay 1 2	Replies:6 Views:12.3k	Last Post by kallay 11 years 6 months ago
Problems running MPI version of MRCC after MOLPRO Category: Running MRCC Topic started 11 years 9 months ago, by valerie_vallet Last Post 11 years 6 months ago by kallay 1 2 3	Replies:12 Views:20.2k	Last Post by kallay 11 years 6 months ago
calculation of core excitation energy Category: Running MRCC Topic started 11 years 6 months ago, by achin Last Post 11 years 6 months ago by achin	Replies:4 Views:5867	Last Post by achin 11 years 6 months ago
calculation of oscillator strength Category: Running MRCC Topic started 11 years 7 months ago, by achin Last Post 11 years 7 months ago by achin	Replies:2 Views:5056	Last Post by achin 11 years 7 months ago
Symmetry dependent results Category: Running MRCC Topic started 11 years 7 months ago, by tamas821 Last Post 11 years 7 months ago by tamas821	Replies:2 Views:4880	Last Post by tamas821 11 years 7 months ago
ECPs @LCCSD(T) Category: Running MRCC Topic started 11 years 8 months ago, by chburger Last Post 11 years 8 months ago by kallay	Replies:3 Views:4785	Last Post by kallay 11 years 8 months ago

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Running MRCC 205 topics

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