No subject
Fri Apr 4 12:07:02 BST 2014
PRINT,[ORBITAL=3D]pri[,CHARGE][,CENTRES][,TEST][,TRAN];
If ORB[ITAL] is given, the localized orbitals are printed.
If CHA[RGE] or CEN[TRES] is given, the charge centres of the localized
orbitals are printed.
If TRAN is given, the transformation matrix is printed (Boys only). If
TEST is given, intermediate information is printed.
But none of the combinations seems to product the expected printing: I do
see the localization but not the xyz coordinates.
Is any of you got an example for such printing?
Thanks in advance
Sincerely
Jean-Philip Piquemal
--=20
Jean-Philip PIQUEMAL
Maitre de Conferences HDR (Associate Professor)
Laboratoire de Chimie Th=C3=A9orique - UMR 7616 CNRS
UPMC, Sorbonne Universit=C3=A9s,
Tour 12-13, 4=C3=A8me =C3=A9tage,
CC 137, 4 place Jussieu,
75252 Paris Cedex 05, France.
Tel : (0) 33 (0)1 4427 25 04
Fax : (0) 33 (0)1 4427 41 17
Email : jpp at lct.jussieu.fr
Web : http://www.lct.jussieu.fr/pagesperso/jpp
: http://www.researcherid.com/rid/B-9901-2009
--=20
Jean-Philip PIQUEMAL
Maitre de Conferences HDR (Associate Professor)
Laboratoire de Chimie Th=C3=A9orique - UMR 7616 CNRS
UPMC, Sorbonne Universit=C3=A9s,
Tour 12-13, 4=C3=A8me =C3=A9tage,
CC 137, 4 place Jussieu,
75252 Paris Cedex 05, France.
Tel : (0) 33 (0)1 4427 25 04
Fax : (0) 33 (0)1 4427 41 17
Email : jpp at lct.jussieu.fr
Web : http://www.lct.jussieu.fr/pagesperso/jpp
: http://www.researcherid.com/rid/B-9901-2009
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