Running MRCC 200 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
Feed in ORCA gbw file as initial guess for CCSDT calculations Category: Running MRCC Topic started 5 years 10 months ago, by duanchenru Last Post 5 years 8 months ago by SBehnle	Replies:1 Views:3515	Last Post by SBehnle 5 years 8 months ago
Fatal error in cp VARS VARS.old. Category: Running MRCC Topic started 5 years 8 months ago, by yanmeiyu Last Post 5 years 8 months ago by yanmeiyu	Replies:2 Views:2524	Last Post by yanmeiyu 5 years 8 months ago
Invalid spatial symmetry Category: Running MRCC Topic started 5 years 8 months ago, by SNorth Last Post 5 years 8 months ago by kallay	Replies:2 Views:2646	Last Post by kallay 5 years 8 months ago
Print basis set details? Category: Running MRCC Topic started 5 years 9 months ago, by jamont137 Last Post 5 years 9 months ago by jamont137	Replies:2 Views:2548	Last Post by jamont137 5 years 9 months ago
Problem in running CCSDT(Q) Category: Running MRCC Topic started 5 years 9 months ago, by prasenjitseal Last Post 5 years 9 months ago by kallay	Replies:5 Views:2763	Last Post by kallay 5 years 9 months ago
Background Charges and dipoles Category: Running MRCC Topic started 5 years 9 months ago, by Edums Last Post 5 years 9 months ago by mesterdavid 1 2	Replies:6 Views:7080	Last Post by mesterdavid 5 years 9 months ago
Interface with Psi Category: Running MRCC Topic started 5 years 9 months ago, by Edums Last Post 5 years 9 months ago by kallay	Replies:1 Views:2531	Last Post by kallay 5 years 9 months ago
Basis set specification error Category: Running MRCC Topic started 5 years 10 months ago, by prasenjitseal Last Post 5 years 10 months ago by nagypeter 1 2 3	Replies:14 Views:11.9k	Last Post by nagypeter 5 years 10 months ago
Strange scf convergence between CCSDT and CCSD(T) scf for Iron Category: Running MRCC Topic started 6 years 7 months ago, by bkwx97 Last Post 5 years 11 months ago by Nike 1 2 3 ... 6	Replies:32 Views:20.4k	Last Post by Nike 5 years 11 months ago
Acceleration in CCSDT calculation Category: Running MRCC Topic started 5 years 11 months ago, by duanchenru Last Post 5 years 11 months ago by duanchenru 1 2	Replies:11 Views:9625	Last Post by duanchenru 5 years 11 months ago
CC(1)(2) Category: Running MRCC Topic started 5 years 11 months ago, by Nike Last Post 5 years 11 months ago by Nike	Replies:2 Views:2926	Last Post by Nike 5 years 11 months ago
segmentation fault with mp2 natural orbitals Category: Running MRCC Topic started 6 years 4 months ago, by bkwx97 Last Post 6 years 2 months ago by rolik	Replies:1 Views:3095	Last Post by rolik 6 years 2 months ago
MRCI with Molpro and MRCC Category: Running MRCC Topic started 6 years 5 months ago, by aannabe Last Post 6 years 5 months ago by kallay	Replies:1 Views:2948	Last Post by kallay 6 years 5 months ago
Problem with BASIS Category: Running MRCC Topic started 6 years 5 months ago, by rayxalapa Last Post 6 years 5 months ago by kallay	Replies:1 Views:3182	Last Post by kallay 6 years 5 months ago
Error mrcc2019 frequencies DFT Category: Running MRCC Topic started 6 years 6 months ago, by rayxalapa Last Post 6 years 5 months ago by kallay	Replies:1 Views:2764	Last Post by kallay 6 years 5 months ago
DFT geometry optimizations Category: Running MRCC Topic started 6 years 6 months ago, by bakowies Last Post 6 years 6 months ago by jcsontos	Replies:1 Views:3168	Last Post by jcsontos 6 years 6 months ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 6 years 8 months ago, by marcingronowski Last Post 6 years 8 months ago by marcingronowski	Replies:0 Views:2954	Last Post by marcingronowski 6 years 8 months ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 6 years 11 months ago, by Nike Last Post 6 years 9 months ago by kallay 1 2	Replies:11 Views:11.4k	Last Post by kallay 6 years 9 months ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 7 years 1 month ago, by phelanyu Last Post 7 years 1 month ago by kallay	Replies:1 Views:3156	Last Post by kallay 7 years 1 month ago
Properties Category: Running MRCC Topic started 7 years 1 month ago, by chburger Last Post 7 years 1 month ago by kallay	Replies:1 Views:3074	Last Post by kallay 7 years 1 month ago

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Running MRCC 200 topics

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