Running MRCC 200 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
OMP MRCC hanging process Category: Running MRCC Topic started 10 years 2 months ago, by lixpas Last Post 10 years 1 month ago by kallay	Replies:1 Views:4049	Last Post by kallay 10 years 1 month ago
how to define maxact Category: Running MRCC Topic started 10 years 2 months ago, by yanmeiyu Last Post 10 years 2 months ago by yanmeiyu 1 2 3	Replies:14 Views:14.3k	Last Post by yanmeiyu 10 years 2 months ago
poor performance of OpenMP version Category: Running MRCC Topic started 10 years 2 months ago, by kipeters Last Post 10 years 2 months ago by kallay 1 2	Replies:6 Views:10.4k	Last Post by kallay 10 years 2 months ago
"Invalid spatial symmetry!" problem in CCSD(T) Category: Running MRCC Topic started 10 years 3 months ago, by mradon Last Post 10 years 3 months ago by mradon	Replies:2 Views:4456	Last Post by mradon 10 years 3 months ago
Running MRCC optimizations in a stepwise fashion Category: Running MRCC Topic started 11 years 2 weeks ago, by rayultine Last Post 10 years 3 months ago by kallay 1 2 3	Replies:17 Views:18.1k	Last Post by kallay 10 years 3 months ago
dirac interface-- Fatal error in mrcc. Category: Running MRCC Topic started 10 years 3 months ago, by yanmeiyu Last Post 10 years 3 months ago by yanmeiyu 1 2 3	Replies:13 Views:14.4k	Last Post by yanmeiyu 10 years 3 months ago
Problems: C atom, cc-pV5Z basis set Category: Running MRCC Topic started 10 years 4 months ago, by bakowies Last Post 10 years 4 months ago by kallay	Replies:1 Views:4427	Last Post by kallay 10 years 4 months ago
Problems with CCSDT restart Category: Running MRCC Topic started 10 years 8 months ago, by bakowies Last Post 10 years 8 months ago by kallay	Replies:2 Views:4955	Last Post by kallay 10 years 8 months ago
basis set problem Category: Running MRCC Topic started 11 years 1 month ago, by Ziaei Last Post 11 years 1 month ago by kallay 1 2	Replies:9 Views:10.9k	Last Post by kallay 11 years 1 month ago
Error at termination of mrcc 2 Category: Running MRCC Topic started 11 years 1 month ago, by tamas821 Last Post 11 years 1 month ago by kallay 1 2	Replies:6 Views:11.6k	Last Post by kallay 11 years 1 month ago
Problems running MPI version of MRCC after MOLPRO Category: Running MRCC Topic started 11 years 4 months ago, by valerie_vallet Last Post 11 years 1 month ago by kallay 1 2 3	Replies:12 Views:19k	Last Post by kallay 11 years 1 month ago
calculation of core excitation energy Category: Running MRCC Topic started 11 years 1 month ago, by achin Last Post 11 years 1 month ago by achin	Replies:4 Views:5540	Last Post by achin 11 years 1 month ago
calculation of oscillator strength Category: Running MRCC Topic started 11 years 2 months ago, by achin Last Post 11 years 2 months ago by achin	Replies:2 Views:4722	Last Post by achin 11 years 2 months ago
Symmetry dependent results Category: Running MRCC Topic started 11 years 2 months ago, by tamas821 Last Post 11 years 2 months ago by tamas821	Replies:2 Views:4595	Last Post by tamas821 11 years 2 months ago
ECPs @LCCSD(T) Category: Running MRCC Topic started 11 years 3 months ago, by chburger Last Post 11 years 3 months ago by kallay	Replies:3 Views:4511	Last Post by kallay 11 years 3 months ago
Compute excited to excited-state transition moment Category: Running MRCC Topic started 11 years 4 months ago, by lyzhao Last Post 11 years 4 months ago by kallay	Replies:3 Views:4199	Last Post by kallay 11 years 4 months ago
Error at termination of mrcc Category: Running MRCC Topic started 11 years 4 months ago, by rkanters Last Post 11 years 4 months ago by rkanters 1 2	Replies:6 Views:10.6k	Last Post by rkanters 11 years 4 months ago
basis set cc-pvtz-ri-jk not found Category: Running MRCC Topic started 11 years 4 months ago, by rkanters Last Post 11 years 4 months ago by kallay	Replies:3 Views:5096	Last Post by kallay 11 years 4 months ago
Missing state of nsnp ^3P Category: Running MRCC Topic started 11 years 5 months ago, by yanmeiyu Last Post 11 years 5 months ago by yanmeiyu	Replies:4 Views:4070	Last Post by yanmeiyu 11 years 5 months ago
What is MINP file? Category: Running MRCC Topic started 11 years 5 months ago, by yanmeiyu Last Post 11 years 5 months ago by kallay	Replies:5 Views:5737	Last Post by kallay 11 years 5 months ago

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Running MRCC 200 topics

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