[molpro-user] Re: new syntax for explicit dft exchange and correlation functionals? (fwd)

[Alexander Mitrushchenkov]

Dear Garold,

First, if you want to set the string variable, the correct syntax would be

df=['b','lyp']

or alternatively

$df=[b,lyp]

Anyway, in spite of what said in manual, it seems that KS program does not 
recognize DF (or DFTNAME) variables, so the only way is to specify it by 
hand:

ks,b,lyp

or 

ks,pbexrev,vwn

I will discuss it and make a bug report to update manual/make KS program 
recognize DFTNAME variable.

Best regards,

Sasha

On Wednesday 23 May 2007 17:32, you wrote:
> Dear Dr. Mitrushchenkov,
>
> I posted the attached message some time ago to the molpro list but got no
> response.  I wonder if you could respond to it?  Thank you very much and
> sorry for the bother!
>
> Best,
> Garold Murdachaew
>
> ---------- Forwarded message ----------
> Date: Thu, 10 May 2007 19:40:47 +0200 (CEST)
> From: Garold Murdachaew <murda at sissa.it>
> To: molpro-user at molpro.net
> Subject: new syntax for explicit dft exchange and correlation functionals?
>
> Dear molpro users,
>
> I am trying to do dft calculations with different explicit combinations of
> exchange and correlation functionals.  The following syntax worked in
> version 2002.6 but is unrecognized in version 2006.1:
>
> df=[b,lyp]
> ks
>
> or
>
> df=[pbexrev,vwn]
> ks
>
> In 2006.1, the response is:
>
>   VARIABLE B UNDEFINED, ASSUMING 0
>   VARIABLE LYP UNDEFINED, ASSUMING 0
>   SETTING DF(1)          =          .00000000
>   SETTING DF(2)          =          .00000000
>
> and it starts to use the default functional, lda:
>
>   Density functional group LDA=DIRAC+VWN5
>   Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0
>
>   Functional: VWN5(Automatically generated VWN5) Gradient terms: 0
>   Functional: DIRAC                     Factor:  1.0000
>   Functional: VWN5                      Factor:  1.0000
>
> Can anybody please point out what the correct syntax is for version 2006.1?
>
> Thank you,
> Garold Murdachaew
>
> ps: The example on the molpro website also shows this exact problem nicely:
>
> http://www.molpro.net/info/molpro2006.1//doc/manual/examples/cndft.out

-- 
Dr. Alexander Mitrushchenkov

Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart

Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de