[molpro-user] Re:

[Peter Knowles]

As I said when I wrote to you earlier today, there is indeed a  
problem in the code for atomic number greater than 86. It is our  
intention to correct this at the next opportunity.
Peter Knowles
On 13 Jun 2007, at 07:25, arun12 at barc.gov.in wrote:

>
>
> I am also facing problem in B3LYP geometry optimization of some  
> actinide
>> compounds whereas no problem was observed in HF calculation, like
>>
>> Density functional group B3LYP=B88+DIRAC+LYP+VWN5
>>  Functional: B88(Automatically generated
> B88)
>> Gradient terms: 1
>>  Functional: DIRAC(Automatically generated
> DIRAC)
>> Gradient terms: 0
>>  Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy
> (1988))
>> Gradient terms: 1
>>  Functional: VWN5(Automatically generated
> VWN5)
>> Gradient terms: 0
>>  Use grid at  1800.2
>>
>>
>>  Exact exchange will be calculated, factor:  0.2000
>>
>>  Functional: B88                       Factor:  0.7200
>>  Functional: DIRAC                     Factor:  0.0800
>>  Functional: LYP                       Factor:  0.8100
>>  Functional: VWN5                      Factor:  0.1900
>>
>>  Nuclear charge too large in Bragg!
>>
>>  GA ERROR fehler on processor   0
>> 0:0:fehler on processor   0:: 4893724
>> p0_4194:  p4_error: : 4893724
>>
>> A Bhattacharyya
>> Radiochemistry Division
>> Bhabha Atomic Research Centre
>> Mumbai
>> India
>
>
> -------------------------------------------------
>
>

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030  Skype: callto:// 
pjknowles
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy/ 
staff/knowles.html