Is it possible to define ghost geometric points when defining molecules?

[Joseph Van Forst]

Hi, 

                  When defining molecular geometry in MOLPRO with the 'zmat' format, is it possible to add some 'ghost points' that does not do anything to the calculation? 

For example in this zmat file

```

!blah
#

N2Rb

0   2
N
c     1     0.55
N    2     0.55     1    180.0
g     2     4.00     1     90.0     3    0
Rb   2     8.00     1     90.0     3    0
```

'c' is the bond center of N2 molecule, 'g' a dummy atom placed at the exact center of Rb-N2 for bond calculation (bond functions). It is just easier to define the molecular arrangement if 'c' is there. But I don't want to define any basis sets for 'c' and it should not effect the calculation. Is there any way to do this?

Thank you for any help/suggestion. 

[peterso...@gmail.com]

Hi,

 

Yes, use “X” for your dummy atom (or X1, X2, etc.).

 

Regards,  -Kirk

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[dolg...@gmail.com]

Hi,

why don't you read the manual? 

See https://www.molpro.net/manual/doku.php?id=molecular_geometry

"Dummy centres with no charge and basis functions are denoted X, optionally appended by a number, e.g, X1."

[Tatiana Korona]

Dear Joseph,

According to the manual ("Molecular geometry" chapter, "Z-matrix input" subchapter):

atom chemical symbol of the new atom placed at position p0. This may optionally be appended (without blank) by an integer, which can act as sequence number, e.g., C1, H2, etc. Dummy centres with no charge and basis functions are denoted X, optionally appended by a number, e.g, X1.

Best wishes,

Tatiana