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
RHF Discrepancy between MRCC and MOLPRO Category: Running MRCC Topic started 9 years 6 months ago, by Nike Last Post 9 years 6 months ago by Nike	Replies:2 Views:5052	Last Post by Nike 9 years 6 months ago
Backspace error in the testing suite jobs Category: Running MRCC Topic started 9 years 9 months ago, by dolgonos Last Post 9 years 9 months ago by dolgonos	Replies:2 Views:4424	Last Post by dolgonos 9 years 9 months ago
Initial Guess Category: Running MRCC Topic started 9 years 9 months ago, by ccqc Last Post 9 years 9 months ago by kallay	Replies:1 Views:4163	Last Post by kallay 9 years 9 months ago
OMP MRCC hanging process Category: Running MRCC Topic started 10 years 3 months ago, by lixpas Last Post 10 years 3 months ago by kallay	Replies:1 Views:4122	Last Post by kallay 10 years 3 months ago
how to define maxact Category: Running MRCC Topic started 10 years 4 months ago, by yanmeiyu Last Post 10 years 3 months ago by yanmeiyu 1 2 3	Replies:14 Views:14.6k	Last Post by yanmeiyu 10 years 3 months ago
poor performance of OpenMP version Category: Running MRCC Topic started 10 years 4 months ago, by kipeters Last Post 10 years 4 months ago by kallay 1 2	Replies:6 Views:10.6k	Last Post by kallay 10 years 4 months ago
"Invalid spatial symmetry!" problem in CCSD(T) Category: Running MRCC Topic started 10 years 4 months ago, by mradon Last Post 10 years 4 months ago by mradon	Replies:2 Views:4545	Last Post by mradon 10 years 4 months ago
Running MRCC optimizations in a stepwise fashion Category: Running MRCC Topic started 11 years 2 months ago, by rayultine Last Post 10 years 5 months ago by kallay 1 2 3	Replies:17 Views:18.4k	Last Post by kallay 10 years 5 months ago
dirac interface-- Fatal error in mrcc. Category: Running MRCC Topic started 10 years 5 months ago, by yanmeiyu Last Post 10 years 5 months ago by yanmeiyu 1 2 3	Replies:13 Views:14.6k	Last Post by yanmeiyu 10 years 5 months ago
Problems: C atom, cc-pV5Z basis set Category: Running MRCC Topic started 10 years 6 months ago, by bakowies Last Post 10 years 6 months ago by kallay	Replies:1 Views:4535	Last Post by kallay 10 years 6 months ago
Problems with CCSDT restart Category: Running MRCC Topic started 10 years 9 months ago, by bakowies Last Post 10 years 9 months ago by kallay	Replies:2 Views:5046	Last Post by kallay 10 years 9 months ago
basis set problem Category: Running MRCC Topic started 11 years 2 months ago, by Ziaei Last Post 11 years 2 months ago by kallay 1 2	Replies:9 Views:11.1k	Last Post by kallay 11 years 2 months ago
Error at termination of mrcc 2 Category: Running MRCC Topic started 11 years 3 months ago, by tamas821 Last Post 11 years 3 months ago by kallay 1 2	Replies:6 Views:11.8k	Last Post by kallay 11 years 3 months ago
Problems running MPI version of MRCC after MOLPRO Category: Running MRCC Topic started 11 years 6 months ago, by valerie_vallet Last Post 11 years 3 months ago by kallay 1 2 3	Replies:12 Views:19.4k	Last Post by kallay 11 years 3 months ago
calculation of core excitation energy Category: Running MRCC Topic started 11 years 3 months ago, by achin Last Post 11 years 3 months ago by achin	Replies:4 Views:5627	Last Post by achin 11 years 3 months ago
calculation of oscillator strength Category: Running MRCC Topic started 11 years 3 months ago, by achin Last Post 11 years 3 months ago by achin	Replies:2 Views:4824	Last Post by achin 11 years 3 months ago
Symmetry dependent results Category: Running MRCC Topic started 11 years 3 months ago, by tamas821 Last Post 11 years 3 months ago by tamas821	Replies:2 Views:4673	Last Post by tamas821 11 years 3 months ago
ECPs @LCCSD(T) Category: Running MRCC Topic started 11 years 5 months ago, by chburger Last Post 11 years 5 months ago by kallay	Replies:3 Views:4587	Last Post by kallay 11 years 5 months ago
Compute excited to excited-state transition moment Category: Running MRCC Topic started 11 years 6 months ago, by lyzhao Last Post 11 years 6 months ago by kallay	Replies:3 Views:4284	Last Post by kallay 11 years 6 months ago
Error at termination of mrcc Category: Running MRCC Topic started 11 years 6 months ago, by rkanters Last Post 11 years 6 months ago by rkanters 1 2	Replies:6 Views:10.8k	Last Post by rkanters 11 years 6 months ago

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Running MRCC 203 topics

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