On Monday, Sep 13, 2004, at 17:00 Europe/Amsterdam, Espen Tangen wrote:

> Where are the list of all MOｴs in the adf2004 output? Cannot find it.

See below for an example output; this will give only the MO's around
the HOMO/LUMO
level; default all orbitals that have an orbital energy in the range
[HOMO - 0.7, LUMO + 0.2].
You can give the range in the EPRINT block with the ORBPOPER parameter;
specifying
-1000.0 +1000.0 should virtually give you all orbitals, but I'm not
sure you'd want to
do that for any but very small molecules.

I think the rest of the output has not changed with respect to previous
versions.
So, you should be able to see all relevant MO output. If not, please
send an e-mail
to support_at_scm.com with the input/output files.

This is an example which I ran this morning with the 2004 version:

   
************************************************************************
*******
  *
        *
  * -------------------------------------
        *
  * Amsterdam Density Functional (ADF) 2004.01 June 8, 2004
        *
  * -------------------------------------
        *
  * Build 200409091508
        *
  *
        *
  *
        *
  * =================
        *
  * | |
        *
  * | A D F |
        *
  * | |
        *
  * =================
        *
  *
        *
  *
        *
  * Online information and documentation: http://www.scm.com
        *
  * E-mail: support_at_scm.com info_at_scm.com
        *
  *
        *
  * Scientific publications using ADF results must be properly
referenced *
  * See the User Manuals (or the web site) for recommended citations
        *
  *
        *
  **************************** pentium_linux_ifc
******************************

..
..
  List of all MOs, ordered by energy, with the most significant SFO
gross populations
   
========================================================================
===========

  Each percentage contribution in the table below corresponds to the
indicated SFO.
  In general, a SFO may be a linear combination of several Fragment
Orbitals on the same,
  or on symmetry-related Fragments. Only the first 'member' of such a
combination is
  specified here. A full definition of all SFOs is given in an earlier
part of the output.
  The numbering of the SFOs in this table does NOT include the Core
Orbitals, and starts
  from one for each symmetry representation, as in the SFO definition
list earlier.

        E(eV) Occ MO % SFO (first member) E(eV)
Occ Fragment
   
------------------------------------------------------------------------
-------------

      -14.190 2.00 1 A1 30.58% 1 S -13.995
2.00 3 C
                                    28.14% 1 S -20.726
2.00 2 Cl
                                    28.08% 1 S -20.726
2.00 1 Cl
                                    14.60% 1 S -6.487
1.00 4 H
                                    -4.12% 2 S 10.454
0.00 4 H
                                     1.74% 1 P:x 11.161
0.00 4 H
      -13.473 2.00 2 A1 48.70% 1 S -20.726
2.00 1 Cl
                                    48.66% 1 S -20.726
2.00 2 Cl
                                     2.55% 1 P:z -5.363
0.67 3 C
      -12.206 2.00 3 A1 35.41% 1 S -13.995
2.00 3 C
                                    21.92% 1 S -20.726
2.00 1 Cl
                                    21.91% 1 S -20.726
2.00 2 Cl
                                    16.78% 1 S -6.487
1.00 4 H
                                     1.90% 1 P:x 11.161
0.00 4 H
       -6.553 2.00 1 E1:1 46.93% 1 S -6.487
1.00 4 H
                                    46.64% 1 P:x -5.363
0.67 3 C
                                     4.50% 2 S 10.454
0.00 4 H
                                    -1.00% 2 P:x 12.503
0.00 3 C
       -6.553 2.00 1 E1:2 46.93% 1 S -6.487
1.00 4 H
                                    46.64% 1 P:y -5.363
0.67 3 C
                                     4.50% 2 S 10.454
0.00 4 H
                                    -1.00% 2 P:y 12.503
0.00 3 C
       -3.444 2.00 4 A1 32.46% 1 P:z -8.660
1.67 2 Cl
                                    32.43% 1 P:z -8.660
1.67 1 Cl
                                    31.54% 1 P:z -5.363
0.67 3 C
                                     2.17% 1 P:z 11.161
0.00 4 H
       -1.621 2.00 2 E1:1 49.69% 1 P:x -8.660
1.67 2 Cl
                                    49.44% 1 P:x -8.660
1.67 1 Cl
       -1.621 2.00 2 E1:2 49.69% 1 P:y -8.660
1.67 2 Cl
                                    49.44% 1 P:y -8.660
1.67 1 Cl
       -1.467 2.00 5 A1 49.14% 1 P:z -8.660
1.67 1 Cl
                                    49.11% 1 P:z -8.660
1.67 2 Cl
       -1.446 2.00 3 E1:1 49.21% 1 P:x -8.660
1.67 1 Cl
                                    48.96% 1 P:x -8.660
1.67 2 Cl
       -1.446 2.00 3 E1:2 49.21% 1 P:y -8.660
1.67 1 Cl
                                    48.96% 1 P:y -8.660
1.67 2 Cl
        2.570 0.00 6 A1 60.97% 1 P:z -5.363
0.67 3 C
                                    18.37% 1 P:z -8.660
1.67 2 Cl
                                    18.36% 1 P:z -8.660
1.67 1 Cl
                                     3.77% 1 P:z 11.161
0.00 4 H
                                    -1.43% 2 P:z 11.605
0.00 2 Cl
                                    -1.43% 2 P:z 11.605
0.00 1 Cl
                                    -1.38% 2 P:z 12.503
0.00 3 C
                                     1.19% 1 D:z2 10.241
0.00 2 Cl
                                     1.19% 1 D:z2 10.241
0.00 1 Cl
        4.825 0.00 7 A1 92.47% 1 S -6.487
1.00 4 H
                                    36.56% 2 S 10.454
0.00 4 H
                                   -34.35% 2 S 13.093
0.00 3 C
                                    11.99% 1 S -13.995
2.00 3 C
                                    -5.26% 1 P:x 11.161
0.00 4 H

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dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-20-4447619
Fax +31-20-4447629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2004-09-13 20:54:17