BSSE

[tfran...@gmail.com]

Dear all,

may I kindly ask you if someone can:

 i) post the input file for a BSSE, for a general dimer case?

 ii) explain a little the different sections provided along with the BSSE flag?

 I have already read the relative section in the manual, but I would like to have a direct example to understand properly how to compute it.

Thanks a lot,

It is very important!

Best Regards,

Tommy

[hut...@chem.uzh.ch]

Hi

you can find examples in
cp2k/tests/QS/regtest-gpw-3

General information on BSSE and the counterpoise correction can
be found e.g. in Jensen "Introduction to computational chemistry"
chapter 5.10

The BSSE subsections are:
&FRAGMENT -> list all atoms belonging to a specific fragment (repeat section)

this is all you need for a simple case.
For restarts use also the &PRINT and &FRAGMENT_ENERGIES sections

For more complex schemes, with charge separation, spin multiplicities you
need the section &CONFIGURATION

regards

Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp2k <cp...@googlegroups.com>
From: tfran...@gmail.com
Sent by: cp...@googlegroups.com
Date: 06/21/2017 10:44PM
Subject: [CP2K:9145] BSSE

Dear all,may I kindly ask you if someone can:

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[Tommaso Francese]

Dear Prof. Hutter,

thanks a lot for your kind reply. 

I will follow your suggestions!

Best Regards,

Tommaso

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[tfran...@gmail.com]

Dear Prof. Hutter,

thanks again for the help in the BSSE. 

I took a look to the examples ad you suggested this morning, but, I would kindly ask you more details regarding the specific parts, making use of the input provided in the cp2k/tests/QS/regtest-gpw-3 for the OH-H2O-bsse.inp:

&FORCE_EVAL
	METHOD Quickstep
	&BSSE
	&FRAGMENT
	LIST 1 3
	&END FRAGMENT
	&FRAGMENT
	LIST 2 4 5
	&END FRAGMENT
	&CONFIGURATION
	GLB_CONF 1 0
	SUB_CONF 1 0
	CHARGE 0
	MULTIPLICITY 2
	&END
	&CONFIGURATION
	GLB_CONF 1 1
	SUB_CONF 1 0
	CHARGE 0
	MULTIPLICITY 2
	&END
	&CONFIGURATION
	GLB_CONF 1 1
	SUB_CONF 0 1
	CHARGE 0
	MULTIPLICITY 0
	&END
	&CONFIGURATION
	GLB_CONF 1 1
	SUB_CONF 1 1
	CHARGE 0
	MULTIPLICITY 2
	&END
	&END BSSE

How the &CONFIGURATION relates to the &FRAGMENT ones? Does it follow a specific order, as set in the  &FRAGMENT sections? 

I have a dimer, formed by two radicals. Each radical has multiplicity equal 2, with an unpaired electron. Do I have to specify also GLB/SUB_CONF? If so, what does really mean these two flags and when do I have to make use of them?

Thanks in advance again for the precious help!

Best Regards,

Tommaso 

[hut...@chem.uzh.ch]

Hi

&FRAGMENT sections obviously define the fragments. The order of
definition is kept for the &CONFIGURATION sections.
&CONFIGURATION sections are needed for all fragment configurations
that are not standard.
A standard configuration is one where charge and multiplicity
are given by the atoms (charge=0, multiplicity=1 (even electrons) or
multiplicity=2 (odd electrons)).
To specify a non-standard configuration you need GLB_CONF and SUB_CONF
to identify the configuration

&CONFIGURATION
GLB_CONF 1 1 # fragments included in configuration
SUB_CONF 1 0 # type of fragment (1=real, 0=ghost)
CHARGE 0
MULTIPLICITY 2
&END CONFIGURATION

see the output of the example you posted for clarity

regards

Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp2k <cp...@googlegroups.com>
From: tfran...@gmail.com
Sent by: cp...@googlegroups.com

Date: 06/22/2017 03:52PM
Subject: [CP2K:9153] Re: BSSE

Dear Prof. Hutter,thanks again for the help in the BSSE.

[Tommaso Francese]

Dear Prof. Hutter,

many thanks again for clarifying this point. Now i have a more clear idea on how to handle with it.

Best Regards,

Tommaso

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