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Subject: RE: [NWCHEM] TDDFT with COSMO
Date: Wed, 14 May 2008 09:35:47 -0700
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Thread-Topic: [NWCHEM] TDDFT with COSMO
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From: "Govind, Niri" <niri.govind@pnl.gov>
To: "Matteo Guglielmi" <matteo.guglielmi@epfl.ch>,
        "NWCHEM-LIST" <nwchem-users@emsl.pnl.gov>
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Hi Matteo,

Yes. That's right.

Cheers,
-Niri
=20
-----Original Message-----
From: owner-nwchem-users@emsl.pnl.gov
[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Matteo Guglielmi
Sent: Wednesday, May 14, 2008 7:49 AM
To: NWCHEM-LIST
Subject: Re: [NWCHEM] TDDFT with COSMO

Thanks for the prompt answer.

So, if I did understand correctly, TDDFT with COSMO is possible (for
example using b3lyp).

Last question:

would be correct the following input file?

GEOMETRY
  a ??.? ??.? ??.?
  b ??.? ??.? ??.?
END

BASIS
  * library whatever
END

DFT
  XC b3lyp
END

TDDFT
  rpa
  nroots ??
END

COSMO
  dielec ??.?
  radius ??.? #(a atom radius)
         ??.? #(b atom radius)
  rsolv  ??.?
END

TASK DFT OPTIMIZE

TASK TDDFT ENERGY


Thanks again,
Matteo.

Govind, Niri wrote:
> Hi Matteo,
> =20
> Only the meta functionals (which includes the Truhlar functionals) are

> not available for TDDFT because this requires the analytic second=20
> derivatives. This is currently in development. You should be able to
do a TDDFT calculation with all the other xc functionals.
> =20
> Best,
> -Niri
>
> ________________________________
>
> From: owner-nwchem-users@emsl.pnl.gov on behalf of Matteo Guglielmi
> Sent: Wed 5/14/2008 2:54 AM
> To: NWCHEM-LIST
> Subject: [NWCHEM] TDDFT with COSMO
>
>
>
> Dear All,
>
> I was wondering if any progress has been made since 20006=20
> (http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/
> 2006/07/0008.Re:_NWCHEM_COSMO_and_RPA) about the implementation of=20
> TDDFT (rpa) with COSMO in the latest version (5.1) of the nwchem code.
>
> If so, which xc functionals are available for TDDFT with COSMO=20
> calculations? (I'm very interested in b3lyp, mo6, mo-2x and mo-hf)
>
> Thanks in advance,
> Matteo.
>
>
>
>  =20


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