Running MRCC 191 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
Fail with fort.56 with symm=1 Category: Running MRCC Topic started 5 years 14 hours ago, by yanmeiyu Last Post 5 years 8 hours ago by yanmeiyu	Replies:4 Views:2344	Last Post by yanmeiyu 5 years 8 hours ago
NTOs Category: Running MRCC Topic started 5 years 3 months ago, by Edums Last Post 5 years 3 days ago by Edums 1 2 3	Replies:12 Views:9654	Last Post by Edums 5 years 3 days ago
Another restarting issue? Category: Running MRCC Topic started 5 years 6 days ago, by Edums Last Post 5 years 6 days ago by kallay	Replies:1 Views:2330	Last Post by kallay 5 years 6 days ago
restarting issue Category: Running MRCC Topic started 5 years 1 week ago, by prasenjitseal Last Post 5 years 1 week ago by Nike	Replies:2 Views:2405	Last Post by Nike 5 years 1 week ago
interfacing with cfour for dynamic polarizability Category: Running MRCC Topic started 5 years 1 week ago, by ankit7540 Last Post 5 years 1 week ago by ankit7540	Replies:2 Views:2473	Last Post by ankit7540 5 years 1 week ago
restart a calculation using rest=3 Category: Running MRCC Topic started 5 years 2 weeks ago, by yanmeiyu Last Post 5 years 2 weeks ago by yanmeiyu	Replies:2 Views:2355	Last Post by yanmeiyu 5 years 2 weeks ago
memory size for an openmp or openmpi job Category: Running MRCC Topic started 5 years 2 weeks ago, by yanmeiyu Last Post 5 years 2 weeks ago by yanmeiyu 1 2	Replies:6 Views:6215	Last Post by yanmeiyu 5 years 2 weeks ago
Oscillator strength for LR-CCSD Category: Running MRCC Topic started 5 years 3 weeks ago, by Edums Last Post 5 years 3 weeks ago by Edums	Replies:2 Views:2269	Last Post by Edums 5 years 3 weeks ago
XMRCC error Category: Running MRCC Topic started 5 years 1 month ago, by prasenjitseal Last Post 5 years 1 month ago by kallay	Replies:1 Views:2472	Last Post by kallay 5 years 1 month ago
A running error for the P state Category: Running MRCC Topic started 5 years 1 month ago, by yanmeiyu Last Post 5 years 1 month ago by yanmeiyu	Replies:3 Views:2104	Last Post by yanmeiyu 5 years 1 month ago
property calculation via Dirac interface Category: Running MRCC Topic started 5 years 1 month ago, by yanmeiyu Last Post 5 years 1 month ago by yanmeiyu	Replies:4 Views:2207	Last Post by yanmeiyu 5 years 1 month ago
Feed in ORCA gbw file as initial guess for CCSDT calculations Category: Running MRCC Topic started 5 years 3 months ago, by duanchenru Last Post 5 years 1 month ago by SBehnle	Replies:1 Views:3151	Last Post by SBehnle 5 years 1 month ago
Fatal error in cp VARS VARS.old. Category: Running MRCC Topic started 5 years 2 months ago, by yanmeiyu Last Post 5 years 2 months ago by yanmeiyu	Replies:2 Views:2222	Last Post by yanmeiyu 5 years 2 months ago
Invalid spatial symmetry Category: Running MRCC Topic started 5 years 2 months ago, by SNorth Last Post 5 years 2 months ago by kallay	Replies:2 Views:2314	Last Post by kallay 5 years 2 months ago
Print basis set details? Category: Running MRCC Topic started 5 years 2 months ago, by jamont137 Last Post 5 years 2 months ago by jamont137	Replies:2 Views:2220	Last Post by jamont137 5 years 2 months ago
Problem in running CCSDT(Q) Category: Running MRCC Topic started 5 years 2 months ago, by prasenjitseal Last Post 5 years 2 months ago by kallay	Replies:5 Views:2423	Last Post by kallay 5 years 2 months ago
Background Charges and dipoles Category: Running MRCC Topic started 5 years 3 months ago, by Edums Last Post 5 years 3 months ago by mesterdavid 1 2	Replies:6 Views:6136	Last Post by mesterdavid 5 years 3 months ago
Interface with Psi Category: Running MRCC Topic started 5 years 3 months ago, by Edums Last Post 5 years 3 months ago by kallay	Replies:1 Views:2166	Last Post by kallay 5 years 3 months ago
Basis set specification error Category: Running MRCC Topic started 5 years 3 months ago, by prasenjitseal Last Post 5 years 3 months ago by nagypeter 1 2 3	Replies:14 Views:10.6k	Last Post by nagypeter 5 years 3 months ago
Strange scf convergence between CCSDT and CCSD(T) scf for Iron Category: Running MRCC Topic started 6 years 2 weeks ago, by bkwx97 Last Post 5 years 4 months ago by Nike 1 2 3 ... 6	Replies:32 Views:17.9k	Last Post by Nike 5 years 4 months ago

Time to create page: 0.019 seconds

Running MRCC 191 topics

MRCC Login