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

[Antonio Rodriguez Fortea]

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)