Restarting CCSDT?

From NWChem

Viewed 1292 times, With a total of 2 Posts
Jump to: navigation, search

Just Got Here
Threads 3
Posts 4
Dear NWChem developers and users,

I am doing an expensive CCSDT calculation and I would like to save the intermediate results and restart it several times. I followed the manual and wrote

set tce:save_integrals t t t t t
set tce:save_t t t t t
set tce:save_l t t t t
set tce:save_tr t t t t
set tce:save_interval 10

and the results were indeed saved. However, when I tried to restart it by using

set tce:read_integrals t t t t t
set tce:read_t t t t t
set tce:read_l t t t t
set tce:read_tr t t t t

I got an error: [0] Received an Error in Communication: (911) 0:tce_energy: cannot restart without 2eorb

But 2eorb cannot be used with CCSDT. (The manual says "The 2EORB keyword can be used for all CC methods except for those using an active-space (CCSDt)" but that is not true. I tried 2eorb with CCSDT and it printed "2eorb does not work with
Coupled-cluster singles, doubles, & triples")

Is there any way I can restart a CCSDT calculation?

Thanks,
Shaohong

Gets Around
Threads 3
Posts 85
It seems not. CCSDT worked with 2eorb in an older version of the code. You might try NWChem 6.3 or older.

Gets Around
Threads 3
Posts 85
It seems not. CCSDT worked with 2eorb in an older version of the code. You might try NWChem 6.3 or older.


Forum >> NWChem's corner >> NWChem functionality



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC