[CPMD-list] Project Wavefunction on Atomic Basis Set of Gaussians

[Juerg Hutter]

Hi

it works for me. I'm using an input of this type
(adapt it for the number of atomic species you have).

&BASIS
*filename 4 GAUSSIAN
  0 0 1 1
&END

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Fri, 23 May 2003, Antonio Rodriguez Fortea wrote:

>
> Dear CPMD users,
>
> I am trying to project the wavefunction to an atomic basis set
> (Gaussians) for the small test system NO2. I want to use an atomic basis
> set of double-zeta quality, i.e. two functions for each l-channel.
> Following the instructions in the Users Manual v. 3.7.0 (Basis Set), I
> have created the corresponding files in the directory where are the
> pseudopotentials. Checking in the source (setbasis.f) where the Atomic
> Basis is read:
>
> *************************************************************************
>           IF(INDEX(LINE,'GAUSS').NE.0) THEN
> C           Gaussians
>             READ(IFNUM,*)
>             READ(IFNUM,*) LGMAX
>             DO IL=1,LGMAX
>               READ(IFNUM,*)
>               READ(IFNUM,*) NFMAX(IL),NALP(IL)
>               READ(IFNUM,*)
>               READ(IFNUM,*) (GEXP(I,IL),I=1,NALP(IL))
>               DO J=1,NFMAX(IL)
>                 READ(IFNUM,*) (GCOE(I,J,IL),I=1,NALP(IL))
>               ENDDO
>             ENDDO
>             MESHAT(IS)=256
>             DCLOG=1.050
>             CLOGAT(IS)=DLOG(DCLOG)
>             ATRG(1,IS)=.7142857E-03
>             DO IR=2,MESHAT(IS)
>               ATRG(IR,IS)=DCLOG*ATRG(IR-1,IS)
>             ENDDO
>             DO I=1,4
>               NTT(I)=0
>             ENDDO
>             DO I=1,NSHELL(IS)
>               L=LSHELL(I,IS)+1
>               NTT(L)=NTT(L)+1
>               CALL GTORPS(ATRG(1,IS),ATWFR(1,I,IS),MESHAT(IS),
>      *                    L-1,GEXP(1,L),GCOE(1,NTT(L),L),NALP(L))
>             ENDDO
>           ELSE
>           .
>           .
>           .
> ****************************************************************************
>
> the files for the basis set should be like this:
>
> ****************************************************************************
> Double-zeta basis Ahlrich et al.
> 2
>   Functions for l=0 (s)
>   2 2
>
>   0.587318566 0.187645923
>   1.000000000 0.000000000
>   0.000000000 1.000000000
>   Functions for l=1 (p)
>   2 4
>
>   13.571470233 2.925737287 0.799277508 0.219543480
>   -0.040072399 -0.218070450 -0.512944660 0.000000000
>    0.000000000  0.000000000  0.000000000 1.000000000
> ****************************************************************************
>
> But in the output of a PROPERTIES CALCULATION (PROJECT WAVEFUNCTION) I
> get:
>
> ****************************************************************************
>
> WAVEFUNCTIONS IN ATOMIC ORBITAL BASIS
>
>                       ****** ALPHA SPIN ******
>
>       ORBITAL      1       2       3       4       5       6
> 7       8
>   COMPLETNESS    0.984   0.987   0.955   0.958   0.889   0.888   0.907
> 0.908
>   OCCUPATION     1.000   1.000   1.000   1.000   1.000   1.000   1.000
> 1.000
>
>   1   N  S      -0.444   0.000  -0.596   0.000  -0.119   0.000   0.000
> 0.000
>          Px     -0.087   0.000   0.065   0.000   0.590   0.000   0.000
> 0.000
>          Pz      0.000   0.000   0.000   0.000   0.000  -0.628   0.000
> 0.000
>          Py      0.000  -0.260   0.000   0.452   0.000   0.000   0.000
> -0.019
>   2   O  S      -0.493  -0.614   0.472  -0.284  -0.081   0.000   0.000
> 0.008
>          Px      0.057   0.043   0.173  -0.288   0.344   0.000   0.000
> 0.543
>          Pz      0.000   0.000   0.000   0.000   0.000  -0.450   0.674
> 0.000
>          Py      0.114   0.064   0.269  -0.393  -0.307   0.000   0.000
> -0.402
>   3   O  S      -0.493   0.614   0.472   0.284  -0.081   0.000   0.000
> -0.008
>          Px      0.057  -0.043   0.173   0.288   0.344   0.000   0.000
> -0.543
>          Pz      0.000   0.000   0.000   0.000   0.000  -0.450  -0.674
> 0.000
>          Py     -0.114   0.064  -0.269  -0.393   0.307   0.000   0.000
> -0.402
> ****************************************************************************
>
> that is, only ONE function for each l-channel.
>
> So my question is: does anyone know if is it actually possible to
> project the wavefunction on a double-zeta atomic basis set? And if this
> is the case, could anyone please tell me what I am doing wrong or tell
> me any suggestions?
>
> Thank you very much in advance,
>
> Antonio Rodriguez-Fortea
>
> --
> Antonio Rodriguez Fortea         Phone: +41 (0)91 610 8258
> ETH Zurich/CSCS                  Fax:   +41 (0)91 610 8282
> Via Cantonale, Galleria 2        e-mail: arodrig at cscs.ch
> CH-6928 Manno (Switzerland)
>
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