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
Restarts during perturbative corrections? Category: Running MRCC Topic started 7 years 3 weeks ago, by Nike Last Post 6 years 10 months ago by kallay 1 2	Replies:11 Views:11.7k	Last Post by kallay 6 years 10 months ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 7 years 2 months ago, by phelanyu Last Post 7 years 2 months ago by kallay	Replies:1 Views:3206	Last Post by kallay 7 years 2 months ago
Properties Category: Running MRCC Topic started 7 years 2 months ago, by chburger Last Post 7 years 2 months ago by kallay	Replies:1 Views:3126	Last Post by kallay 7 years 2 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 7 years 3 months ago, by tcclab Last Post 7 years 3 months ago by nagypeter 1 2	Replies:7 Views:8447	Last Post by nagypeter 7 years 3 months ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 7 years 5 months ago, by cwang Last Post 7 years 5 months ago by kallay	Replies:1 Views:3536	Last Post by kallay 7 years 5 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 7 years 6 months ago, by bakowies Last Post 7 years 6 months ago by kallay	Replies:1 Views:4034	Last Post by kallay 7 years 6 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 7 years 9 months ago, by chburger Last Post 7 years 7 months ago by nagypeter	Replies:2 Views:4040	Last Post by nagypeter 7 years 7 months ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 7 years 7 months ago, by rayultine Last Post 7 years 7 months ago by kallay 1 2	Replies:7 Views:9446	Last Post by kallay 7 years 7 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 7 years 7 months ago, by Nike Last Post 7 years 7 months ago by Nike	Replies:0 Views:3329	Last Post by Nike 7 years 7 months ago
wrong auto DF-SCF basis for def2 bases Category: Running MRCC Topic started 7 years 7 months ago, by hokru Last Post 7 years 7 months ago by hokru	Replies:2 Views:3534	Last Post by hokru 7 years 7 months ago
CC higher than ROHF when using CFOUR interface Category: Running MRCC Topic started 7 years 8 months ago, by Nike Last Post 7 years 8 months ago by Nike	Replies:2 Views:3402	Last Post by Nike 7 years 8 months ago
CCSDT(Q) method not found in some systems Category: Running MRCC Topic started 7 years 8 months ago, by aannabe Last Post 7 years 8 months ago by kallay	Replies:1 Views:3434	Last Post by kallay 7 years 8 months ago
Geometry problem in optimization Category: Running MRCC Topic started 7 years 9 months ago, by rayxalapa Last Post 7 years 9 months ago by jcsontos	Replies:3 Views:3771	Last Post by jcsontos 7 years 9 months ago
Combining rest=1 and rest=2 Category: Running MRCC Topic started 7 years 11 months ago, by Nike Last Post 7 years 11 months ago by kallay	Replies:3 Views:3351	Last Post by kallay 7 years 11 months ago
FCI does not work in some cases Category: Running MRCC Topic started 7 years 11 months ago, by leos Last Post 7 years 11 months ago by leos 1 2	Replies:8 Views:9816	Last Post by leos 7 years 11 months ago
local CCSD(T) does not converge Category: Running MRCC Topic started 8 years 1 day ago, by EugeneP Last Post 8 years 1 day ago by EugeneP	Replies:4 Views:4409	Last Post by EugeneP 8 years 1 day ago
Using DENSITY file for the restarting calc=SCF Category: Running MRCC Topic started 8 years 2 weeks ago, by nesquik91 Last Post 8 years 2 weeks ago by kallay	Replies:1 Views:3645	Last Post by kallay 8 years 2 weeks ago
Not recognizing symmetry properly Category: Running MRCC Topic started 8 years 3 weeks ago, by bkwx97 Last Post 8 years 3 weeks ago by bkwx97	Replies:2 Views:3566	Last Post by bkwx97 8 years 3 weeks ago
Choosing ccprog=ccsd via CFour interface Category: Running MRCC Topic started 8 years 1 month ago, by jskennyu Last Post 8 years 1 month ago by jskennyu	Replies:4 Views:4391	Last Post by jskennyu 8 years 1 month ago
Seg fault in CCSDTQP NMR calculation Category: Running MRCC Topic started 8 years 3 months ago, by d2wilson Last Post 8 years 3 months ago by kallay	Replies:2 Views:4812	Last Post by kallay 8 years 3 months ago

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Running MRCC 203 topics

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