[molpro-user] variables in xyz input in Molpro

[Sunil Kumar]

Sir,

Thank you for your kind help.
I have a concern regarding the symmetry of the molecule. I may use rco1=rco2
with "nosym" directive in geometry specification when symmetry changes
during a calculation. Could you please explain to me at what context the use
of "nosym" become critical. When is its use discouraged?

Thanks in advance
- Sunil

On Fri, Oct 3, 2008 at 7:50 PM, Peter Knowles <KnowlesPJ at cardiff.ac.uk>wrote:

> The use of variables is outside the scope of the xyz file format. Instead
> of this, you can do
> *** CO2 PE curve
> geometry={
> C,-1,0.0000000000,   0.0000000000,   0.0000000000
> O,-1,0.0000000000,   0.0000000000,   rco1
> O,-1,0.0000000000,   0.0000000000,   rco2
> }
>
> Note that also you will have to change your input such that rco1 and rco2
> have different values for the first calculation that runs, otherwise the
> later ones will fail because the symmetry has already been set.
>
> Peter
>
> On 2 Oct 2008, at 19:34, Sunil Kumar wrote:
>
> Dear Users,
> I am using Molpro 2002.6 version installed on Suse 11 platform. I am unable
> to run Molpro program with xyz input with variables in it. The program looks
> like this:
>
> *** CO2 PE curve
>
> geomtyp=xyz
> geometry={
>    3
>    CO2
> C,      0.0000000000,   0.0000000000,   0.0000000000
> O,      0.0000000000,   0.0000000000,   rco1
> O,      0.0000000000,   0.0000000000,   rco2
> }
>
> rco1 = -1.16
> rco2 = 1.16
>
> basis = vdz
> do j=1,10
> hf
> r(j) = rco2
> ehf(j) = energy
> rco2 = rco2+0.2
> end do
>
> table r,ehf
> plot file='co2_hf.plot'
> Title Results for CO2
> ---
>
> Molpro assigns the matrix with all zeroes for co-ordinates of all atoms!
> What is going wrong? Any kind of help is greatly appreciated.
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>
>
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
> CF10 3AT, UK
> Telephone: +44 29208 79182 Fax: +44 2920874030 Email
> KnowlesPJ at Cardiff.ac.uk
> WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>


-- 
A journey of a thousand miles begins with a single step. - Lao Tzu
-----------------------------------------
S Sunil Kumar
Graduate Student
Atomic & Molecular Physics
Department of Physics
IIT Madras, Chennai 600 036
-----------------------------------------
Ph. +91 44 2257 5851
-----------------------------------------
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