[molpro-user] Energy of DFT calculation in MOLPRO

[Yang, Shengfu F. (Dr.)]

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
-------------------------



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Sent: 04 June 2010 12:00
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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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