Running MRCC 170 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
MRCI with Molpro and MRCC Category: Running MRCC Topic started 4 years 7 months ago, by aannabe Last Post 4 years 7 months ago by kallay	Replies:1 Views:1815	Last Post by kallay 4 years 7 months ago
Problem with BASIS Category: Running MRCC Topic started 4 years 7 months ago, by rayxalapa Last Post 4 years 7 months ago by kallay	Replies:1 Views:2043	Last Post by kallay 4 years 7 months ago
Error mrcc2019 frequencies DFT Category: Running MRCC Topic started 4 years 8 months ago, by rayxalapa Last Post 4 years 8 months ago by kallay	Replies:1 Views:1724	Last Post by kallay 4 years 8 months ago
DFT geometry optimizations Category: Running MRCC Topic started 4 years 9 months ago, by bakowies Last Post 4 years 8 months ago by jcsontos	Replies:1 Views:2008	Last Post by jcsontos 4 years 8 months ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 4 years 11 months ago, by marcingronowski Last Post 4 years 11 months ago by marcingronowski	Replies:0 Views:1923	Last Post by marcingronowski 4 years 11 months ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 5 years 2 months ago, by Nike Last Post 4 years 11 months ago by kallay 1 2	Replies:11 Views:6667	Last Post by kallay 4 years 11 months ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 5 years 3 months ago, by phelanyu Last Post 5 years 3 months ago by kallay	Replies:1 Views:2102	Last Post by kallay 5 years 3 months ago
Properties Category: Running MRCC Topic started 5 years 3 months ago, by chburger Last Post 5 years 3 months ago by kallay	Replies:1 Views:2053	Last Post by kallay 5 years 3 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 5 years 5 months ago, by tcclab Last Post 5 years 5 months ago by nagypeter 1 2	Replies:7 Views:5176	Last Post by nagypeter 5 years 5 months ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 5 years 7 months ago, by cwang Last Post 5 years 7 months ago by kallay	Replies:1 Views:2409	Last Post by kallay 5 years 7 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 5 years 7 months ago, by bakowies Last Post 5 years 7 months ago by kallay	Replies:1 Views:2729	Last Post by kallay 5 years 7 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 5 years 10 months ago, by chburger Last Post 5 years 8 months ago by nagypeter	Replies:2 Views:2899	Last Post by nagypeter 5 years 8 months ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 5 years 9 months ago, by rayultine Last Post 5 years 8 months ago by kallay 1 2	Replies:7 Views:6260	Last Post by kallay 5 years 8 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 5 years 8 months ago, by Nike Last Post 5 years 8 months ago by Nike	Replies:0 Views:2195	Last Post by Nike 5 years 8 months ago
wrong auto DF-SCF basis for def2 bases Category: Running MRCC Topic started 5 years 9 months ago, by hokru Last Post 5 years 9 months ago by hokru	Replies:2 Views:2420	Last Post by hokru 5 years 9 months ago
CC higher than ROHF when using CFOUR interface Category: Running MRCC Topic started 5 years 9 months ago, by Nike Last Post 5 years 9 months ago by Nike	Replies:2 Views:2299	Last Post by Nike 5 years 9 months ago
CCSDT(Q) method not found in some systems Category: Running MRCC Topic started 5 years 9 months ago, by aannabe Last Post 5 years 9 months ago by kallay	Replies:1 Views:2218	Last Post by kallay 5 years 9 months ago
Geometry problem in optimization Category: Running MRCC Topic started 5 years 10 months ago, by rayxalapa Last Post 5 years 10 months ago by jcsontos	Replies:3 Views:2614	Last Post by jcsontos 5 years 10 months ago
Combining rest=1 and rest=2 Category: Running MRCC Topic started 6 years 1 month ago, by Nike Last Post 6 years 3 weeks ago by kallay	Replies:3 Views:2226	Last Post by kallay 6 years 3 weeks ago
FCI does not work in some cases Category: Running MRCC Topic started 6 years 1 month ago, by leos Last Post 6 years 3 weeks ago by leos 1 2	Replies:8 Views:6505	Last Post by leos 6 years 3 weeks ago

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Running MRCC 170 topics

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