Error in PE-CC for LINEAR RESPONSE
Dear Dalton experts,
I have a strange error when trying to launch a Dalton 2020.0.1 for electronic polarizabilities with .CCSD and .PELIB continuum solvation. After the CCSD energy, as well as CCSD Natural Occupations, are computed and printed, the section titled
Output from Polarizable Embedding Coupled Cluster module
starts but quickly finishes containing just the following:
******************************************************************
**** Output from Polarizable Embedding Coupled Cluster module ****
******************************************************************
+-----------------------------------+
! The Coupled Cluster model is CCSD !
+-----------------------------------+
.--------------------------------------------------.
| Final results from polarizable embedding library |
`--------------------------------------------------´
Polarizable embedding energy contributions:
---------------------------------------------
Continuum solvation contributions:
Electronic 0.019434263206
Nuclear -0.019681924607
Total -0.000247661401
Total PE energy: -0.000247661401
(excl. multipole-multipole interaction energy)
+-----------------------------------------+
! Writing the Fock matrix to FOCKMAT file !
+-----------------------------------------+
E(PECC) contribution in iteration 0 : -2.476614007893702E-004
Maximum number of PE-CC iterations: 0 is reached!
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu Sep 2 11:27:47 2021
Host name : lasc143
@ MPI MASTER, node no.: 0
@ Reason: Maximum number of PE-CC iterations reached
Total CPU time used in DALTON: 1 minute 14 seconds
Total wall time used in DALTON: 1 minute 14 seconds
Why is the maximum number of iterations 0 and what should I do to increase it? The Dalton2020.0 Program Manual states that PE-CCSD is implemented for the linear response... Maybe the patch by @foeroyingur (for which I am very grateful and which enabled continuum solvation) isn't extended to CCSD (yet)?
Thank You very much in advance.