Running MRCC 171 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 active space setting for Sc2 Category: Running MRCC Topic started 6 years 11 months ago, by ccu_tsai Last Post 6 years 11 months ago by ccu_tsai	Replies:2 Views:2902	Last Post by ccu_tsai 6 years 11 months ago
Less vir. orb. in CCSDT calculation with Molpro Category: Running MRCC Topic started 7 years 1 month ago, by pjerabek Last Post 7 years 1 month ago by pjerabek 1 2	Replies:7 Views:7380	Last Post by pjerabek 7 years 1 month ago
ccprog=ccsd fails for dens=2 Category: Running MRCC Topic started 7 years 4 months ago, by jskennyu Last Post 7 years 4 months ago by kallay	Replies:3 Views:3054	Last Post by kallay 7 years 4 months ago
VERSION ERROR of libiomp5.so library Category: Running MRCC Topic started 7 years 5 months ago, by Ziaei Last Post 7 years 5 months ago by Ziaei	Replies:5 Views:8021	Last Post by Ziaei 7 years 5 months ago
Multi-reference CC example input Category: Running MRCC Topic started 7 years 5 months ago, by Yuan_Liu Last Post 7 years 5 months ago by kallay	Replies:3 Views:4812	Last Post by kallay 7 years 5 months ago
Relaxed CCDENSITIES Category: Running MRCC Topic started 7 years 6 months ago, by pdem Last Post 7 years 5 months ago by pdem 1 2	Replies:6 Views:7543	Last Post by pdem 7 years 5 months ago
Problems requesting large memory for CCSDT(Q) Category: Running MRCC Topic started 8 years 11 months ago, by bakowies Last Post 7 years 7 months ago by kallay 1 2	Replies:9 Views:12k	Last Post by kallay 7 years 7 months ago
RHF Discrepancy between MRCC and MOLPRO Category: Running MRCC Topic started 7 years 7 months ago, by Nike Last Post 7 years 7 months ago by Nike	Replies:2 Views:3001	Last Post by Nike 7 years 7 months ago
Backspace error in the testing suite jobs Category: Running MRCC Topic started 7 years 10 months ago, by dolgonos Last Post 7 years 10 months ago by dolgonos	Replies:2 Views:3390	Last Post by dolgonos 7 years 10 months ago
Initial Guess Category: Running MRCC Topic started 7 years 10 months ago, by ccqc Last Post 7 years 10 months ago by kallay	Replies:1 Views:3107	Last Post by kallay 7 years 10 months ago
OMP MRCC hanging process Category: Running MRCC Topic started 8 years 5 months ago, by lixpas Last Post 8 years 5 months ago by kallay	Replies:1 Views:3092	Last Post by kallay 8 years 5 months ago
how to define maxact Category: Running MRCC Topic started 8 years 5 months ago, by yanmeiyu Last Post 8 years 5 months ago by yanmeiyu 1 2 3	Replies:14 Views:10.2k	Last Post by yanmeiyu 8 years 5 months ago
poor performance of OpenMP version Category: Running MRCC Topic started 8 years 5 months ago, by kipeters Last Post 8 years 5 months ago by kallay 1 2	Replies:6 Views:7508	Last Post by kallay 8 years 5 months ago
"Invalid spatial symmetry!" problem in CCSD(T) Category: Running MRCC Topic started 8 years 6 months ago, by mradon Last Post 8 years 6 months ago by mradon	Replies:2 Views:3286	Last Post by mradon 8 years 6 months ago
Running MRCC optimizations in a stepwise fashion Category: Running MRCC Topic started 9 years 3 months ago, by rayultine Last Post 8 years 6 months ago by kallay 1 2 3	Replies:17 Views:13.8k	Last Post by kallay 8 years 6 months ago
dirac interface-- Fatal error in mrcc. Category: Running MRCC Topic started 8 years 7 months ago, by yanmeiyu Last Post 8 years 7 months ago by yanmeiyu 1 2 3	Replies:13 Views:10.2k	Last Post by yanmeiyu 8 years 7 months ago
Problems: C atom, cc-pV5Z basis set Category: Running MRCC Topic started 8 years 8 months ago, by bakowies Last Post 8 years 8 months ago by kallay	Replies:1 Views:3269	Last Post by kallay 8 years 8 months ago
Problems with CCSDT restart Category: Running MRCC Topic started 8 years 11 months ago, by bakowies Last Post 8 years 11 months ago by kallay	Replies:2 Views:3757	Last Post by kallay 8 years 11 months ago
basis set problem Category: Running MRCC Topic started 9 years 4 months ago, by Ziaei Last Post 9 years 4 months ago by kallay 1 2	Replies:9 Views:7911	Last Post by kallay 9 years 4 months ago
Error at termination of mrcc 2 Category: Running MRCC Topic started 9 years 4 months ago, by tamas821 Last Post 9 years 4 months ago by kallay 1 2	Replies:6 Views:8569	Last Post by kallay 9 years 4 months ago

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Running MRCC 171 topics

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