Running MRCC 195 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
Background Charges and dipoles Category: Running MRCC Topic started 5 years 4 months ago, by Edums Last Post 5 years 4 months ago by mesterdavid 1 2	Replies:6 Views:6369	Last Post by mesterdavid 5 years 4 months ago
Interface with Psi Category: Running MRCC Topic started 5 years 4 months ago, by Edums Last Post 5 years 4 months ago by kallay	Replies:1 Views:2250	Last Post by kallay 5 years 4 months ago
Basis set specification error Category: Running MRCC Topic started 5 years 5 months ago, by prasenjitseal Last Post 5 years 5 months ago by nagypeter 1 2 3	Replies:14 Views:10.9k	Last Post by nagypeter 5 years 5 months ago
Strange scf convergence between CCSDT and CCSD(T) scf for Iron Category: Running MRCC Topic started 6 years 2 months ago, by bkwx97 Last Post 5 years 5 months ago by Nike 1 2 3 ... 6	Replies:32 Views:18.5k	Last Post by Nike 5 years 5 months ago
Acceleration in CCSDT calculation Category: Running MRCC Topic started 5 years 6 months ago, by duanchenru Last Post 5 years 5 months ago by duanchenru 1 2	Replies:11 Views:8758	Last Post by duanchenru 5 years 5 months ago
CC(1)(2) Category: Running MRCC Topic started 5 years 6 months ago, by Nike Last Post 5 years 6 months ago by Nike	Replies:2 Views:2693	Last Post by Nike 5 years 6 months ago
segmentation fault with mp2 natural orbitals Category: Running MRCC Topic started 5 years 10 months ago, by bkwx97 Last Post 5 years 9 months ago by rolik	Replies:1 Views:2831	Last Post by rolik 5 years 9 months ago
MRCI with Molpro and MRCC Category: Running MRCC Topic started 5 years 11 months ago, by aannabe Last Post 5 years 11 months ago by kallay	Replies:1 Views:2696	Last Post by kallay 5 years 11 months ago
Problem with BASIS Category: Running MRCC Topic started 5 years 11 months ago, by rayxalapa Last Post 5 years 11 months ago by kallay	Replies:1 Views:2937	Last Post by kallay 5 years 11 months ago
Error mrcc2019 frequencies DFT Category: Running MRCC Topic started 6 years 3 weeks ago, by rayxalapa Last Post 6 years 3 weeks ago by kallay	Replies:1 Views:2501	Last Post by kallay 6 years 3 weeks ago
DFT geometry optimizations Category: Running MRCC Topic started 6 years 1 month ago, by bakowies Last Post 6 years 1 month ago by jcsontos	Replies:1 Views:2895	Last Post by jcsontos 6 years 1 month ago
CCSDTQ, multiplicity Category: Running MRCC Topic started 6 years 3 months ago, by marcingronowski Last Post 6 years 3 months ago by marcingronowski	Replies:0 Views:2693	Last Post by marcingronowski 6 years 3 months ago
Restarts during perturbative corrections? Category: Running MRCC Topic started 6 years 6 months ago, by Nike Last Post 6 years 4 months ago by kallay 1 2	Replies:11 Views:9824	Last Post by kallay 6 years 4 months ago
using rest=3 for excited state calculation Category: Running MRCC Topic started 6 years 7 months ago, by phelanyu Last Post 6 years 7 months ago by kallay	Replies:1 Views:2902	Last Post by kallay 6 years 7 months ago
Properties Category: Running MRCC Topic started 6 years 7 months ago, by chburger Last Post 6 years 7 months ago by kallay	Replies:1 Views:2824	Last Post by kallay 6 years 7 months ago
Generating initial guess for the SCF calculation.. Category: Running MRCC Topic started 6 years 9 months ago, by tcclab Last Post 6 years 9 months ago by nagypeter 1 2	Replies:7 Views:7520	Last Post by nagypeter 6 years 9 months ago
ROHF energies between Molpro and MRCC Category: Running MRCC Topic started 6 years 11 months ago, by cwang Last Post 6 years 11 months ago by kallay	Replies:1 Views:3225	Last Post by kallay 6 years 11 months ago
Higher-order coupled cluster calculations Category: Running MRCC Topic started 6 years 11 months ago, by bakowies Last Post 6 years 11 months ago by kallay	Replies:1 Views:3617	Last Post by kallay 6 years 11 months ago
LCCSD(T) accuracy vs speed Category: Running MRCC Topic started 7 years 2 months ago, by chburger Last Post 7 years 1 month ago by nagypeter	Replies:2 Views:3713	Last Post by nagypeter 7 years 1 month ago
Can a Molpro HF/CASSCF be used to start MRCC EOM? Category: Running MRCC Topic started 7 years 1 month ago, by rayultine Last Post 7 years 1 month ago by kallay 1 2	Replies:7 Views:8598	Last Post by kallay 7 years 1 month ago

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Running MRCC 195 topics

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