cctol flag looks like broken

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2 months 1 week ago #846 by i.s.ger
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:
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
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2 months 1 week ago #847 by kallay
Replied by kallay on topic cctol flag looks like broken
Dear Igor,
You will find a minp.f patch in the download area. That will fix this problem.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: i.s.ger

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2 months 1 week ago #848 by i.s.ger
Thank you so much!

Best regards,
Igor

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