Running MRCC 147 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 Topic started 3 years 4 months ago, by bakowies Last Post 3 years 4 months ago by jcsontos	Replies:1 Views:1463	Last Post by jcsontos 3 years 4 months ago
CCSDTQ, multiplicity Topic started 3 years 6 months ago, by marcingronowski Last Post 3 years 6 months ago by marcingronowski	Replies:0 Views:1447	Last Post by marcingronowski 3 years 6 months ago
Restarts during perturbative corrections? Topic started 3 years 9 months ago, by Nike Last Post 3 years 7 months ago by kallay 1 2	Replies:11 Views:5523	Last Post by kallay 3 years 7 months ago
using rest=3 for excited state calculation Topic started 3 years 10 months ago, by phelanyu Last Post 3 years 10 months ago by kallay	Replies:1 Views:1606	Last Post by kallay 3 years 10 months ago
Properties Topic started 3 years 11 months ago, by chburger Last Post 3 years 10 months ago by kallay	Replies:1 Views:1590	Last Post by kallay 3 years 10 months ago
Generating initial guess for the SCF calculation.. Topic started 4 years 3 weeks ago, by tcclab Last Post 4 years 2 weeks ago by nagypeter 1 2	Replies:7 Views:4054	Last Post by nagypeter 4 years 2 weeks ago
ROHF energies between Molpro and MRCC Topic started 4 years 2 months ago, by cwang Last Post 4 years 2 months ago by kallay	Replies:1 Views:1934	Last Post by kallay 4 years 2 months ago
Higher-order coupled cluster calculations Topic started 4 years 2 months ago, by bakowies Last Post 4 years 2 months ago by kallay	Replies:1 Views:2144	Last Post by kallay 4 years 2 months ago
LCCSD(T) accuracy vs speed Topic started 4 years 5 months ago, by chburger Last Post 4 years 4 months ago by nagypeter	Replies:2 Views:2404	Last Post by nagypeter 4 years 4 months ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Topic started 4 years 4 months ago, by rayultine Last Post 4 years 4 months ago by kallay 1 2	Replies:7 Views:4994	Last Post by kallay 4 years 4 months ago
Slow AO to MO transformation Topic started 4 years 4 months ago, by Nike Last Post 4 years 4 months ago by Nike	Replies:0 Views:1781	Last Post by Nike 4 years 4 months ago
wrong auto DF-SCF basis for def2 bases Topic started 4 years 4 months ago, by hokru Last Post 4 years 4 months ago by hokru	Replies:2 Views:1964	Last Post by hokru 4 years 4 months ago
CC higher than ROHF when using CFOUR interface Topic started 4 years 5 months ago, by Nike Last Post 4 years 4 months ago by Nike	Replies:2 Views:1878	Last Post by Nike 4 years 4 months ago
CCSDT(Q) method not found in some systems Topic started 4 years 5 months ago, by aannabe Last Post 4 years 5 months ago by kallay	Replies:1 Views:1766	Last Post by kallay 4 years 5 months ago
Geometry problem in optimization Topic started 4 years 6 months ago, by rayxalapa Last Post 4 years 6 months ago by jcsontos	Replies:3 Views:2056	Last Post by jcsontos 4 years 6 months ago
Combining rest=1 and rest=2 Topic started 4 years 8 months ago, by Nike Last Post 4 years 8 months ago by kallay	Replies:3 Views:1828	Last Post by kallay 4 years 8 months ago
FCI does not work in some cases Topic started 4 years 8 months ago, by leos Last Post 4 years 8 months ago by leos 1 2	Replies:8 Views:5248	Last Post by leos 4 years 8 months ago
local CCSD(T) does not converge Topic started 4 years 8 months ago, by EugeneP Last Post 4 years 8 months ago by EugeneP	Replies:4 Views:2706	Last Post by EugeneP 4 years 8 months ago
Using DENSITY file for the restarting calc=SCF Topic started 4 years 9 months ago, by nesquik91 Last Post 4 years 9 months ago by kallay	Replies:1 Views:1996	Last Post by kallay 4 years 9 months ago
Not recognizing symmetry properly Topic started 4 years 9 months ago, by bkwx97 Last Post 4 years 9 months ago by bkwx97	Replies:2 Views:2099	Last Post by bkwx97 4 years 9 months ago

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Running MRCC 147 topics

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