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 7 years 1 month ago, by bakowies Last Post 7 years 4 weeks ago by jcsontos	Replies:1 Views:3589	Last Post by jcsontos 7 years 4 weeks ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 7 years 3 months ago, by marcingronowski Last Post 7 years 3 months ago by marcingronowski	Replies:0 Views:3298	Last Post by marcingronowski 7 years 3 months ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 7 years 6 months ago, by Nike Last Post 7 years 3 months ago by kallay 1 2	Replies:11 Views:12.8k	Last Post by kallay 7 years 3 months ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 7 years 7 months ago, by phelanyu Last Post 7 years 7 months ago by kallay	Replies:1 Views:3521	Last Post by kallay 7 years 7 months ago
Properties Category: Running MRCC Topic started 7 years 7 months ago, by chburger Last Post 7 years 7 months ago by kallay	Replies:1 Views:3439	Last Post by kallay 7 years 7 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 7 years 9 months ago, by tcclab Last Post 7 years 9 months ago by nagypeter 1 2	Replies:7 Views:9283	Last Post by nagypeter 7 years 9 months ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 7 years 11 months ago, by cwang Last Post 7 years 11 months ago by kallay	Replies:1 Views:3853	Last Post by kallay 7 years 11 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 7 years 11 months ago, by bakowies Last Post 7 years 11 months ago by kallay	Replies:1 Views:4394	Last Post by kallay 7 years 11 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 8 years 2 months ago, by chburger Last Post 8 years 3 weeks ago by nagypeter	Replies:2 Views:4379	Last Post by nagypeter 8 years 3 weeks ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 8 years 1 month ago, by rayultine Last Post 8 years 4 weeks ago by kallay 1 2	Replies:7 Views:10.3k	Last Post by kallay 8 years 4 weeks ago
Slow AO to MO transformation Category: Running MRCC Topic started 8 years 4 weeks ago, by Nike Last Post 8 years 4 weeks ago by Nike	Replies:0 Views:3619	Last Post by Nike 8 years 4 weeks ago
wrong auto DF-SCF basis for def2 bases Category: Running MRCC Topic started 8 years 1 month ago, by hokru Last Post 8 years 1 month ago by hokru	Replies:2 Views:3885	Last Post by hokru 8 years 1 month ago
CC higher than ROHF when using CFOUR interface Category: Running MRCC Topic started 8 years 1 month ago, by Nike Last Post 8 years 1 month ago by Nike	Replies:2 Views:3782	Last Post by Nike 8 years 1 month ago
CCSDT(Q) method not found in some systems Category: Running MRCC Topic started 8 years 1 month ago, by aannabe Last Post 8 years 1 month ago by kallay	Replies:1 Views:3785	Last Post by kallay 8 years 1 month ago
Geometry problem in optimization Category: Running MRCC Topic started 8 years 2 months ago, by rayxalapa Last Post 8 years 2 months ago by jcsontos	Replies:3 Views:4111	Last Post by jcsontos 8 years 2 months ago
Combining rest=1 and rest=2 Category: Running MRCC Topic started 8 years 4 months ago, by Nike Last Post 8 years 4 months ago by kallay	Replies:3 Views:3631	Last Post by kallay 8 years 4 months ago
FCI does not work in some cases Category: Running MRCC Topic started 8 years 4 months ago, by leos Last Post 8 years 4 months ago by leos 1 2	Replies:8 Views:10.8k	Last Post by leos 8 years 4 months ago
local CCSD(T) does not converge Category: Running MRCC Topic started 8 years 5 months ago, by EugeneP Last Post 8 years 5 months ago by EugeneP	Replies:4 Views:4772	Last Post by EugeneP 8 years 5 months ago
Using DENSITY file for the restarting calc=SCF Category: Running MRCC Topic started 8 years 5 months ago, by nesquik91 Last Post 8 years 5 months ago by kallay	Replies:1 Views:3973	Last Post by kallay 8 years 5 months ago
Not recognizing symmetry properly Category: Running MRCC Topic started 8 years 6 months ago, by bkwx97 Last Post 8 years 6 months ago by bkwx97	Replies:2 Views:3900	Last Post by bkwx97 8 years 6 months ago

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Running MRCC 205 topics

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