[molpro-user] nuclear energy molpro 2008

[Andy May]

This is correct, we updated the constants due to this bug report:

https://www.molpro.net/bugzilla/show_bug.cgi?id=1654

You can restore the old constants using the directive 'oldconstants',
for example:

***halotane
oldconstants
basis=vdz;
geomtyp=xyz;
geometry={
2

H   0    0     0
H   0    0     0.71
}

hf

will give numbers consistent with 2006.1.

Best wishes,

Andy

Peter Reinhardt wrote:
> Dear all,
> having found this difference as well, I found a strong hint to the reason
> in the definition of the variables:
> 
> lib/variable.registry:{set=VARIABLE,type=f,name='_TOANG2006',default_value=0.529177249d0,unit='ANGSTROM',flags='R'}
> lib/variable.registry:{set=VARIABLE,type=f,name='_TOANG',default_value=0.529177209d0,unit='ANGSTROM',flags='R'}
> 
> Yours,
>    Peter
> 
> jacek klos wrote:
>> Hi Jiri,
>>
>> I tested it on the H2, and the difference between 2008.1 and 2006.2
>> nuclear repulsion energy is
>> 2008.1 0.74532001 and  2006.2: 0.74532007
>> for the following input:
>> ***halotane
> 
>