[molpro-user] SAPT_DFT

[Andreas Hesselmann]

You can use

sapt,sapt_disk=1,...
or
sapt,sapt_disk=2,...

for writing the response functions instead of the
amplitudes to disk (sapt_disk=2 uses in addition a compression
method). Note that this works only in combination with
density fitting and will be more time consuming
for the computation of E2exch-disp.

Wishes,
Andreas


Am Wed, 12 Dec 2012 11:00:54 +0100
schrieb brijesh kumar <brijesh78 at gmail.com>:

> Dear Colleagues,
> I am trying to run SAPT-DFT for a 37 atoms system.  I am using avtz
> basis set.
> Unfortunately, I can use disk space up to 900 GB.   My output file
> shows error that disk space is full.  I found a coupe of options to
> reduce disk space:
> *SAPT_DISK*
> *SAPT_DISP_N4*
> 
> Could you please let me know how to use these options in input file,
> particularly the second option?
> Thank you very much.
> 
> best regards
> 



-- 
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Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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