Running MRCC 206 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
Multi-reference CC example input Category: Running MRCC Topic started 9 years 10 months ago, by Yuan_Liu Last Post 9 years 10 months ago by kallay	Replies:3 Views:6515	Last Post by kallay 9 years 10 months ago
Relaxed CCDENSITIES Category: Running MRCC Topic started 9 years 10 months ago, by pdem Last Post 9 years 10 months ago by pdem 1 2	Replies:6 Views:12k	Last Post by pdem 9 years 10 months ago
Problems requesting large memory for CCSDT(Q) Category: Running MRCC Topic started 11 years 4 months ago, by bakowies Last Post 10 years 1 week ago by kallay 1 2	Replies:9 Views:16.3k	Last Post by kallay 10 years 1 week ago
RHF Discrepancy between MRCC and MOLPRO Category: Running MRCC Topic started 10 years 2 weeks ago, by Nike Last Post 10 years 2 weeks ago by Nike	Replies:2 Views:5478	Last Post by Nike 10 years 2 weeks ago
Backspace error in the testing suite jobs Category: Running MRCC Topic started 10 years 3 months ago, by dolgonos Last Post 10 years 3 months ago by dolgonos	Replies:2 Views:4820	Last Post by dolgonos 10 years 3 months ago
Initial Guess Category: Running MRCC Topic started 10 years 3 months ago, by ccqc Last Post 10 years 3 months ago by kallay	Replies:1 Views:4520	Last Post by kallay 10 years 3 months ago
OMP MRCC hanging process Category: Running MRCC Topic started 10 years 10 months ago, by lixpas Last Post 10 years 10 months ago by kallay	Replies:1 Views:4490	Last Post by kallay 10 years 10 months ago
how to define maxact Category: Running MRCC Topic started 10 years 10 months ago, by yanmeiyu Last Post 10 years 10 months ago by yanmeiyu 1 2 3	Replies:14 Views:16.1k	Last Post by yanmeiyu 10 years 10 months ago
poor performance of OpenMP version Category: Running MRCC Topic started 10 years 10 months ago, by kipeters Last Post 10 years 10 months ago by kallay 1 2	Replies:6 Views:11.7k	Last Post by kallay 10 years 10 months ago
"Invalid spatial symmetry!" problem in CCSD(T) Category: Running MRCC Topic started 10 years 11 months ago, by mradon Last Post 10 years 11 months ago by mradon	Replies:2 Views:4965	Last Post by mradon 10 years 11 months ago
Running MRCC optimizations in a stepwise fashion Category: Running MRCC Topic started 11 years 8 months ago, by rayultine Last Post 10 years 11 months ago by kallay 1 2 3	Replies:17 Views:19.9k	Last Post by kallay 10 years 11 months ago
dirac interface-- Fatal error in mrcc. Category: Running MRCC Topic started 10 years 11 months ago, by yanmeiyu Last Post 10 years 11 months ago by yanmeiyu 1 2 3	Replies:13 Views:16k	Last Post by yanmeiyu 10 years 11 months ago
Problems: C atom, cc-pV5Z basis set Category: Running MRCC Topic started 11 years 3 weeks ago, by bakowies Last Post 11 years 3 weeks ago by kallay	Replies:1 Views:4969	Last Post by kallay 11 years 3 weeks ago
Problems with CCSDT restart Category: Running MRCC Topic started 11 years 4 months ago, by bakowies Last Post 11 years 4 months ago by kallay	Replies:2 Views:5510	Last Post by kallay 11 years 4 months ago
basis set problem Category: Running MRCC Topic started 11 years 9 months ago, by Ziaei Last Post 11 years 9 months ago by kallay 1 2	Replies:9 Views:12.3k	Last Post by kallay 11 years 9 months ago
Error at termination of mrcc 2 Category: Running MRCC Topic started 11 years 9 months ago, by tamas821 Last Post 11 years 9 months ago by kallay 1 2	Replies:6 Views:13k	Last Post by kallay 11 years 9 months ago
Problems running MPI version of MRCC after MOLPRO Category: Running MRCC Topic started 12 years 3 weeks ago, by valerie_vallet Last Post 11 years 9 months ago by kallay 1 2 3	Replies:12 Views:21k	Last Post by kallay 11 years 9 months ago
calculation of core excitation energy Category: Running MRCC Topic started 11 years 9 months ago, by achin Last Post 11 years 9 months ago by achin	Replies:4 Views:6083	Last Post by achin 11 years 9 months ago
calculation of oscillator strength Category: Running MRCC Topic started 11 years 10 months ago, by achin Last Post 11 years 10 months ago by achin	Replies:2 Views:5293	Last Post by achin 11 years 10 months ago
Symmetry dependent results Category: Running MRCC Topic started 11 years 10 months ago, by tamas821 Last Post 11 years 10 months ago by tamas821	Replies:2 Views:5073	Last Post by tamas821 11 years 10 months ago

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Running MRCC 206 topics

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