Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

Technical Problems with a optimization ?

Hello Ignacio and OpenMolcas users,

sorry to bother you again with almost technical (?) problems, but the modular form of OpenMolcas, which is really great,seems to cause some problems !?
I wanted to calculate a simple optimization with internal coordinates at cc-pVDZ/C2v.

---

>>> EXPORT MOLCAS_MAXITER = 150
 &GATEWAY 
  Title = optimization of B3 dubl cc-pVDZ with intcoord/D3h --> C2v
  basis = cc-pVDZ
  coord = B3_D3h_unopt.xyz
  SYMMETRY
  XY X
End of input
>>> DO WHILE

 &SCF
   UHF
   ZSPIN=1
 End of input
 &SEWARD
 &SLAPAF
   Internal coordinates
  r1 = Bond B1 B2
  r2 = Bond B1 B3
  a = Angle B1 B2 B3
   Vary
    r1
    r2
    a
  End of Internal

>>> END DO
&MCKINLEY

---

but got this:

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 ERROR: The atom label                                                ###
 ###    -->CC-P<--                                                           ###
 ###     is not a proper string to define an element.   

---

Why such a message ?? What is wrong with this simple input ??
Moreover, I did'nt use the ZMAT-format, because I thought somehow this causes the problem, but it did'nt.
The point-group is actually D3h, but it has to be reduced to one of its subgroups, e.g. C2v.

By the way, could I use instead of " End of input" also a blank line ?!

Please give me a hint !

Best greetings

Alfred

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Technical Problems with a optimization ?

Is the error in GATEWAY or in SLAPAF? I would guess it's the former, and it has nothing to do with the optimization.

Try putting "basis" after "coord", it looks like the program is trying to interpret the basis keyword in native format.