Running MRCC 197 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
Print basis set details? Category: Running MRCC Topic started 5 years 7 months ago, by jamont137 Last Post 5 years 7 months ago by jamont137	Replies:2 Views:2460	Last Post by jamont137 5 years 7 months ago
Problem in running CCSDT(Q) Category: Running MRCC Topic started 5 years 7 months ago, by prasenjitseal Last Post 5 years 7 months ago by kallay	Replies:5 Views:2665	Last Post by kallay 5 years 7 months ago
Background Charges and dipoles Category: Running MRCC Topic started 5 years 8 months ago, by Edums Last Post 5 years 8 months ago by mesterdavid 1 2	Replies:6 Views:6807	Last Post by mesterdavid 5 years 8 months ago
Interface with Psi Category: Running MRCC Topic started 5 years 8 months ago, by Edums Last Post 5 years 8 months ago by kallay	Replies:1 Views:2421	Last Post by kallay 5 years 8 months ago
Basis set specification error Category: Running MRCC Topic started 5 years 8 months ago, by prasenjitseal Last Post 5 years 8 months ago by nagypeter 1 2 3	Replies:14 Views:11.5k	Last Post by nagypeter 5 years 8 months ago
Strange scf convergence between CCSDT and CCSD(T) scf for Iron Category: Running MRCC Topic started 6 years 5 months ago, by bkwx97 Last Post 5 years 9 months ago by Nike 1 2 3 ... 6	Replies:32 Views:19.7k	Last Post by Nike 5 years 9 months ago
Acceleration in CCSDT calculation Category: Running MRCC Topic started 5 years 9 months ago, by duanchenru Last Post 5 years 9 months ago by duanchenru 1 2	Replies:11 Views:9308	Last Post by duanchenru 5 years 9 months ago
CC(1)(2) Category: Running MRCC Topic started 5 years 9 months ago, by Nike Last Post 5 years 9 months ago by Nike	Replies:2 Views:2834	Last Post by Nike 5 years 9 months ago
segmentation fault with mp2 natural orbitals Category: Running MRCC Topic started 6 years 2 months ago, by bkwx97 Last Post 6 years 3 weeks ago by rolik	Replies:1 Views:3008	Last Post by rolik 6 years 3 weeks ago
MRCI with Molpro and MRCC Category: Running MRCC Topic started 6 years 3 months ago, by aannabe Last Post 6 years 3 months ago by kallay	Replies:1 Views:2857	Last Post by kallay 6 years 3 months ago
Problem with BASIS Category: Running MRCC Topic started 6 years 3 months ago, by rayxalapa Last Post 6 years 3 months ago by kallay	Replies:1 Views:3092	Last Post by kallay 6 years 3 months ago
Error mrcc2019 frequencies DFT Category: Running MRCC Topic started 6 years 4 months ago, by rayxalapa Last Post 6 years 4 months ago by kallay	Replies:1 Views:2667	Last Post by kallay 6 years 4 months ago
DFT geometry optimizations Category: Running MRCC Topic started 6 years 4 months ago, by bakowies Last Post 6 years 4 months ago by jcsontos	Replies:1 Views:3066	Last Post by jcsontos 6 years 4 months ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 6 years 7 months ago, by marcingronowski Last Post 6 years 7 months ago by marcingronowski	Replies:0 Views:2861	Last Post by marcingronowski 6 years 7 months ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 6 years 10 months ago, by Nike Last Post 6 years 7 months ago by kallay 1 2	Replies:11 Views:10.8k	Last Post by kallay 6 years 7 months ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 6 years 11 months ago, by phelanyu Last Post 6 years 11 months ago by kallay	Replies:1 Views:3053	Last Post by kallay 6 years 11 months ago
Properties Category: Running MRCC Topic started 6 years 11 months ago, by chburger Last Post 6 years 11 months ago by kallay	Replies:1 Views:2984	Last Post by kallay 6 years 11 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 7 years 1 month ago, by tcclab Last Post 7 years 1 month ago by nagypeter 1 2	Replies:7 Views:8012	Last Post by nagypeter 7 years 1 month ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 7 years 3 months ago, by cwang Last Post 7 years 3 months ago by kallay	Replies:1 Views:3396	Last Post by kallay 7 years 3 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 7 years 3 months ago, by bakowies Last Post 7 years 3 months ago by kallay	Replies:1 Views:3835	Last Post by kallay 7 years 3 months ago

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Running MRCC 197 topics

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