[molpro-user] Energy of DFT calculation in MOLPRO

[Andy May]

Shengfu,

For the dft directive I think you need to use the variable 'dftfun'. For
example:

geometry={he}
basis={default,vdz}

rhf
rhf_energy=energy

dft,s-vwn
dft_energy=dftfun

show,rhf_energy
show,dft_energy

Best wishes,

Andy

On 04/06/10 13:27, Yang, Shengfu F. (Dr.) wrote:
> Dear All,
> 
> Can I ask you a simple question on the DFT calculation? How can I get the energy calculated from DFT? When I use the ENERGY card as other method such as MP2 and CCSD, it gives zero. 
> 
> I guess there is a simple solution for this but I cannot find it from the MOLPRO manual.
> 
> Thank you very much for your help!
> 
> Kind regards,
> 
> 
> Dr. Shengfu YANG
> -------------------------
> Department of Chemistry
> University of Leicester
> Leicester LE1 7RH
> UK
> Tel: +44-116 252 2127
> Fax: +44-116 252 3789
> -------------------------
> 
> 
> 
> -----Original Message-----
> From: molpro-user-bounces at molpro.net [mailto:molpro-user-bounces at molpro.net] On Behalf Of molpro-user-request at molpro.net
> Sent: 04 June 2010 12:00
> To: molpro-user at molpro.net
> Subject: Molpro-user Digest, Vol 23, Issue 4
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> Today's Topics:
> 
>    1. Adding extra atomic sites to Dma (chermak at lct.jussieu.fr)
>    2. how to print mcscf molecular orbitals, part2
>       (Elizete Ventura do Monte)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Thu, 3 Jun 2010 12:50:36 +0200 (CEST)
> From: chermak at lct.jussieu.fr
> Subject: [molpro-user] Adding extra atomic sites to Dma
> To: molpro-user at molpro.net
> Message-ID:
> 	<7bf1d486cd0e2316b8efcbbfb39f2b16.squirrel at webmail.lct.jussieu.fr>
> Content-Type: text/plain;charset=utf-8
> 
> Dear Users,
> 
> I am currently working with the dma program, with atomic sites as it is
> programmed by default. Nevertheless, I have tried many times to add extra
> atomic sites in a dma using the directive "add" as shown in the Molpro
> manual but it seems that the "add" directive is unknown for the command
> "dma" (at least, this is the error message I get)
> 
> I have also tried to declare those extra atomic sites as dummy atoms
> hoping that Molpro would consider them as atomic sites, but without any
> success..
> 
> Here is my input:
> 
> basis=6-311G**
> 
> GEOMTYP=XYZ
> 
> geometry={nosym;
>     3
> 
> N1, 0.000000000000E+00, 0.178500000000E+01, 0.000000000000E+00
> N2, 0.103769600000E+01, 0.224701200000E+01, 0.000000000000E+00
> O3,-0.109543200000E+01, 0.129728200000E+01, 0.000000000000E+00
>  }
> 
> {rhf;}
>  {dma;limit,,2;add,X4,0.000000000000E+00,0.000000000000E+00,0.000000000000E+00,2,1.0;}
> 
> ---
> 
> Perhaps someone has an idea ?
> 
> N.B: I am currently using the 09.1 and 08.2 versions
> 
> Regards,
> E.Chermak
> 
> 
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Thu, 3 Jun 2010 21:18:41 -0300 (BRT)
> From: "Elizete Ventura do Monte" <elizete at quimica.ufpb.br>
> Subject: [molpro-user] how to print mcscf molecular orbitals, part2
> To: molpro-user at molpro.net
> Message-ID:
> 	<39570.150.165.145.240.1275610721.squirrel at webmail.quimica.ufpb.br>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> 
> 
> Dear Wanyi,
> 
> Thanks for your reply! Your suggestion 
> {multi;natorb,2140.2;
> canonical,2141.2;}? worked. 
> 
> However, they are called PSEUDO canonical orbitals.
> According to the manual (section 15.5) they come from diagonalization of an effective Fock
> operator.? Thus, if I am thinking correctly they are not the real mcscf molecular orbitals
> (that is, the final optimized orbitals resulting from the mcscf procedure). Is this correct?
> Thanks again!
> Elizete Ventura 
> 
> 
> **********************************************
> Elizete Ventura do Monte
> Laborat?rio de Qu?mica Qu?ntica Computacional
> Departamento de
> Qu?mica
> Universidade Federal da Para?ba
> *********************************************
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