Running MRCC 172 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
CC(1)(2) Category: Running MRCC Topic started 4 years 3 months ago, by Nike Last Post 4 years 3 months ago by Nike	Replies:2 Views:1885	Last Post by Nike 4 years 3 months ago
segmentation fault with mp2 natural orbitals Category: Running MRCC Topic started 4 years 7 months ago, by bkwx97 Last Post 4 years 6 months ago by rolik	Replies:1 Views:1994	Last Post by rolik 4 years 6 months ago
MRCI with Molpro and MRCC Category: Running MRCC Topic started 4 years 8 months ago, by aannabe Last Post 4 years 8 months ago by kallay	Replies:1 Views:1872	Last Post by kallay 4 years 8 months ago
Problem with BASIS Category: Running MRCC Topic started 4 years 8 months ago, by rayxalapa Last Post 4 years 8 months ago by kallay	Replies:1 Views:2105	Last Post by kallay 4 years 8 months ago
Error mrcc2019 frequencies DFT Category: Running MRCC Topic started 4 years 9 months ago, by rayxalapa Last Post 4 years 9 months ago by kallay	Replies:1 Views:1773	Last Post by kallay 4 years 9 months ago
DFT geometry optimizations Category: Running MRCC Topic started 4 years 10 months ago, by bakowies Last Post 4 years 10 months ago by jcsontos	Replies:1 Views:2057	Last Post by jcsontos 4 years 10 months ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 5 years 1 week ago, by marcingronowski Last Post 5 years 1 week ago by marcingronowski	Replies:0 Views:1974	Last Post by marcingronowski 5 years 1 week ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 5 years 3 months ago, by Nike Last Post 5 years 1 month ago by kallay 1 2	Replies:11 Views:6811	Last Post by kallay 5 years 1 month ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 5 years 4 months ago, by phelanyu Last Post 5 years 4 months ago by kallay	Replies:1 Views:2153	Last Post by kallay 5 years 4 months ago
Properties Category: Running MRCC Topic started 5 years 4 months ago, by chburger Last Post 5 years 4 months ago by kallay	Replies:1 Views:2105	Last Post by kallay 5 years 4 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 5 years 6 months ago, by tcclab Last Post 5 years 6 months ago by nagypeter 1 2	Replies:7 Views:5323	Last Post by nagypeter 5 years 6 months ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 5 years 8 months ago, by cwang Last Post 5 years 8 months ago by kallay	Replies:1 Views:2463	Last Post by kallay 5 years 8 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 5 years 8 months ago, by bakowies Last Post 5 years 8 months ago by kallay	Replies:1 Views:2779	Last Post by kallay 5 years 8 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 5 years 11 months ago, by chburger Last Post 5 years 9 months ago by nagypeter	Replies:2 Views:2950	Last Post by nagypeter 5 years 9 months ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 5 years 10 months ago, by rayultine Last Post 5 years 10 months ago by kallay 1 2	Replies:7 Views:6413	Last Post by kallay 5 years 10 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 5 years 10 months ago, by Nike Last Post 5 years 10 months ago by Nike	Replies:0 Views:2246	Last Post by Nike 5 years 10 months ago
wrong auto DF-SCF basis for def2 bases Category: Running MRCC Topic started 5 years 10 months ago, by hokru Last Post 5 years 10 months ago by hokru	Replies:2 Views:2471	Last Post by hokru 5 years 10 months ago
CC higher than ROHF when using CFOUR interface Category: Running MRCC Topic started 5 years 10 months ago, by Nike Last Post 5 years 10 months ago by Nike	Replies:2 Views:2350	Last Post by Nike 5 years 10 months ago
CCSDT(Q) method not found in some systems Category: Running MRCC Topic started 5 years 11 months ago, by aannabe Last Post 5 years 11 months ago by kallay	Replies:1 Views:2273	Last Post by kallay 5 years 11 months ago
Geometry problem in optimization Category: Running MRCC Topic started 5 years 11 months ago, by rayxalapa Last Post 5 years 11 months ago by jcsontos	Replies:3 Views:2673	Last Post by jcsontos 5 years 11 months ago

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Running MRCC 172 topics

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