Running MRCC 209 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
segmentation fault with mp2 natural orbitals Category: Running MRCC Topic started 7 years 1 month ago, by bkwx97 Last Post 6 years 11 months ago by rolik	Replies:1 Views:3728	Last Post by rolik 6 years 11 months ago
MRCI with Molpro and MRCC Category: Running MRCC Topic started 7 years 2 months ago, by aannabe Last Post 7 years 2 months ago by kallay	Replies:1 Views:3575	Last Post by kallay 7 years 2 months ago
Problem with BASIS Category: Running MRCC Topic started 7 years 2 months ago, by rayxalapa Last Post 7 years 2 months ago by kallay	Replies:1 Views:3768	Last Post by kallay 7 years 2 months ago
Error mrcc2019 frequencies DFT Category: Running MRCC Topic started 7 years 3 months ago, by rayxalapa Last Post 7 years 3 months ago by kallay	Replies:1 Views:3339	Last Post by kallay 7 years 3 months ago
DFT geometry optimizations Category: Running MRCC Topic started 7 years 3 months ago, by bakowies Last Post 7 years 3 months ago by jcsontos	Replies:1 Views:3821	Last Post by jcsontos 7 years 3 months ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 7 years 6 months ago, by marcingronowski Last Post 7 years 6 months ago by marcingronowski	Replies:0 Views:3522	Last Post by marcingronowski 7 years 6 months ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 7 years 8 months ago, by Nike Last Post 7 years 6 months ago by kallay 1 2	Replies:11 Views:13.4k	Last Post by kallay 7 years 6 months ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 7 years 10 months ago, by phelanyu Last Post 7 years 10 months ago by kallay	Replies:1 Views:3740	Last Post by kallay 7 years 10 months ago
Properties Category: Running MRCC Topic started 7 years 10 months ago, by chburger Last Post 7 years 10 months ago by kallay	Replies:1 Views:3678	Last Post by kallay 7 years 10 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 8 years 3 days ago, by tcclab Last Post 8 years 12 hours ago by nagypeter 1 2	Replies:7 Views:9868	Last Post by nagypeter 8 years 12 hours ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 8 years 2 months ago, by cwang Last Post 8 years 2 months ago by kallay	Replies:1 Views:4065	Last Post by kallay 8 years 2 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 8 years 2 months ago, by bakowies Last Post 8 years 2 months ago by kallay	Replies:1 Views:4650	Last Post by kallay 8 years 2 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 8 years 5 months ago, by chburger Last Post 8 years 3 months ago by nagypeter	Replies:2 Views:4652	Last Post by nagypeter 8 years 3 months ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 8 years 3 months ago, by rayultine Last Post 8 years 3 months ago by kallay 1 2	Replies:7 Views:10.9k	Last Post by kallay 8 years 3 months ago
Slow AO to MO transformation Category: Running MRCC Topic started 8 years 3 months ago, by Nike Last Post 8 years 3 months ago by Nike	Replies:0 Views:3828	Last Post by Nike 8 years 3 months ago
wrong auto DF-SCF basis for def2 bases Category: Running MRCC Topic started 8 years 3 months ago, by hokru Last Post 8 years 3 months ago by hokru	Replies:2 Views:4116	Last Post by hokru 8 years 3 months ago
CC higher than ROHF when using CFOUR interface Category: Running MRCC Topic started 8 years 4 months ago, by Nike Last Post 8 years 4 months ago by Nike	Replies:2 Views:4047	Last Post by Nike 8 years 4 months ago
CCSDT(Q) method not found in some systems Category: Running MRCC Topic started 8 years 4 months ago, by aannabe Last Post 8 years 4 months ago by kallay	Replies:1 Views:4036	Last Post by kallay 8 years 4 months ago
Geometry problem in optimization Category: Running MRCC Topic started 8 years 5 months ago, by rayxalapa Last Post 8 years 5 months ago by jcsontos	Replies:3 Views:4323	Last Post by jcsontos 8 years 5 months ago
Combining rest=1 and rest=2 Category: Running MRCC Topic started 8 years 7 months ago, by Nike Last Post 8 years 7 months ago by kallay	Replies:3 Views:3870	Last Post by kallay 8 years 7 months ago

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Running MRCC 209 topics

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