Running MRCC 205 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
DFT geometry optimizations Category: Running MRCC Topic started 6 years 11 months ago, by bakowies Last Post 6 years 10 months ago by jcsontos	Replies:1 Views:3444	Last Post by jcsontos 6 years 10 months ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 7 years 1 month ago, by marcingronowski Last Post 7 years 1 month ago by marcingronowski	Replies:0 Views:3170	Last Post by marcingronowski 7 years 1 month ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 7 years 4 months ago, by Nike Last Post 7 years 1 month ago by kallay 1 2	Replies:11 Views:12.4k	Last Post by kallay 7 years 1 month ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 7 years 5 months ago, by phelanyu Last Post 7 years 5 months ago by kallay	Replies:1 Views:3389	Last Post by kallay 7 years 5 months ago
Properties Category: Running MRCC Topic started 7 years 5 months ago, by chburger Last Post 7 years 5 months ago by kallay	Replies:1 Views:3310	Last Post by kallay 7 years 5 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 7 years 7 months ago, by tcclab Last Post 7 years 7 months ago by nagypeter 1 2	Replies:7 Views:8957	Last Post by nagypeter 7 years 7 months ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 7 years 9 months ago, by cwang Last Post 7 years 9 months ago by kallay	Replies:1 Views:3734	Last Post by kallay 7 years 9 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 7 years 9 months ago, by bakowies Last Post 7 years 9 months ago by kallay	Replies:1 Views:4250	Last Post by kallay 7 years 9 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 8 years 2 weeks ago, by chburger Last Post 7 years 10 months ago by nagypeter	Replies:2 Views:4253	Last Post by nagypeter 7 years 10 months ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 7 years 11 months ago, by rayultine Last Post 7 years 10 months ago by kallay 1 2	Replies:7 Views:10k	Last Post by kallay 7 years 10 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 7 years 10 months ago, by Nike Last Post 7 years 10 months ago by Nike	Replies:0 Views:3504	Last Post by Nike 7 years 10 months ago
wrong auto DF-SCF basis for def2 bases Category: Running MRCC Topic started 7 years 11 months ago, by hokru Last Post 7 years 11 months ago by hokru	Replies:2 Views:3745	Last Post by hokru 7 years 11 months ago
CC higher than ROHF when using CFOUR interface Category: Running MRCC Topic started 7 years 11 months ago, by Nike Last Post 7 years 11 months ago by Nike	Replies:2 Views:3626	Last Post by Nike 7 years 11 months ago
CCSDT(Q) method not found in some systems Category: Running MRCC Topic started 7 years 11 months ago, by aannabe Last Post 7 years 11 months ago by kallay	Replies:1 Views:3650	Last Post by kallay 7 years 11 months ago
Geometry problem in optimization Category: Running MRCC Topic started 8 years 3 weeks ago, by rayxalapa Last Post 8 years 3 weeks ago by jcsontos	Replies:3 Views:3981	Last Post by jcsontos 8 years 3 weeks ago
Combining rest=1 and rest=2 Category: Running MRCC Topic started 8 years 2 months ago, by Nike Last Post 8 years 2 months ago by kallay	Replies:3 Views:3524	Last Post by kallay 8 years 2 months ago
FCI does not work in some cases Category: Running MRCC Topic started 8 years 3 months ago, by leos Last Post 8 years 2 months ago by leos 1 2	Replies:8 Views:10.4k	Last Post by leos 8 years 2 months ago
local CCSD(T) does not converge Category: Running MRCC Topic started 8 years 3 months ago, by EugeneP Last Post 8 years 3 months ago by EugeneP	Replies:4 Views:4630	Last Post by EugeneP 8 years 3 months ago
Using DENSITY file for the restarting calc=SCF Category: Running MRCC Topic started 8 years 3 months ago, by nesquik91 Last Post 8 years 3 months ago by kallay	Replies:1 Views:3843	Last Post by kallay 8 years 3 months ago
Not recognizing symmetry properly Category: Running MRCC Topic started 8 years 4 months ago, by bkwx97 Last Post 8 years 4 months ago by bkwx97	Replies:2 Views:3763	Last Post by bkwx97 8 years 4 months ago

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Running MRCC 205 topics

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