Molcas Forum

abid

Member

Registered: 2015-11-12

Posts: 41

Units in COORD

Hi all
is there any way to use different units for one set of coordinates
coord
3

K 0 0 0
C 0 1.5 0
N 0 2.6 0
can I specify that K and C are in angstrom and N is in bohr. If yes than how??
Thanks

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Units in COORD

Not with COORD (as far as I know), but you can use what the manual calls "native input":

Basis set
K.STO-3G
  K 0 0 0 angstrom
End of Basis
Basis set
C.STO-3G
  C 0 1.5 0 angstrom
End of Basis
Basis set
N.STO-3G
  N 0 2.6 0 bohr
End of Basis

Note that XYZ (COORD) input defaults to ångström and full symmetry, native input defaults to bohr and no symmetry.

valera

Administrator

Registered: 2015-11-03

Posts: 129

Re: Units in COORD

abid,
coord files in Molcas is an extension of 'normal' xyz files.
On the comment line you can write 'a.u.' (or 'bohr').
http://www.molcas.org/documentation/man … 0000000000
But there is no possibility to mix the units.

However, you can 'glue' several coord files by using coord keyword more than once:

&GATEWAY
  coord
2
angstrom
K 0 0 0
C 1 0 0
 coord
1
a.u.
N 2 0 0