Dear developers,
I have tried to run MRCC task with increased cctol value. I have set cctol to 12, but as I can see in the header of OUTPUT file, this key was not applied: cctol=8.
The input file is following:
Code:
basis=aug-cc-pVQZ
calc=CCSDT
grdens=on
core=corr
mem=350GB
itol=15
cctol=12
scftol=12
ovltol=1e-10
ccsdmkl=thr
ccsdthreads=24
unit=angs
geom=xyz
2
Ne 0.0 0.0 0.000
Ne 0.0 0.0 5.000
I have attached the OUTPUT and KEYWD files, where the problem was noticed.
File Attachment:
File Name:
OUTPUT.txt
File Size:22 KB
File Attachment:
File Name:
KEYWD.txt
File Size:2 KB
File Attachment:
File Name:
MINP.txt
File Size:0 KB
I am using the latest precompiled version: mrcc.2020-02-22.binary.tar
Best regards,
Igor
