I have tried to update MRCC to the latest binary, and something seems to have went wrong with the interface. This is what I get in the Molpro output when I try to run an open shell (ROHF) CCSDT calculation:
Code:
Core energy: -101.99276407
MRCC Input:
3 0 0 0 1 0 0 1 0 0 1 0 1 0 0 10 0 0 0.000 0 16000
ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem
2 2 2 2 2 2 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MRCC Input end
Variable memory released
MRCC now being run, temporary output in /mnt/raid0/gytibor/molpro/mrcc_5071/mrcc.out
**********************************************************************
MRCC program system
**********************************************************************
Written by
Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz
Department of Physical Chemistry and Materials Science
Budapest University of Technology and Economics
Budapest P.O.Box 91, H-1521 Hungary
www.mrcc.hu
Release date: February 22, 2020
************************ 2020-07-19 21:10:21 *************************
Executing minp...
Reading input from MINP...
Input file:
Checking keyword combinations...
Basis set is not specified!
Fatal error in exec minp.
? Error
? Fatal error in exec minp.
? The problem occurs in MRCC
It looks like MRCC is looking for a regular input file, instead of recognizing that its being started from Molpro. I am using Molpro 2015.1.41 (update 41).
Older versions of MRCC worked, including 2019-02-09.
