[molpro-user] Query Regarding MATROP in MOLPRO

[Alexander Mitrushchenkov]

Hi,

Are you sure you try to diagonalize MO matrix? AOs in Molpro are not 
normalized/orthogonal, so diagonalizing corresponding matrix (normally 
loaded by matrop) will most probably produce nonsense.

Best,

Sasha

Le 16/10/2015 14:39, Sachin D Yeole a écrit :
> Dear Professor Korona,
> Thank you for answering the query and information.
> I also feel that matrop is correct.
> Could you give me idea of format the matrix in written in a file by "write,d,dm-1.dat" command.
> May be I am mixing some elements while reading from there.
>
> thanks
> Sachin..
>
>
>
> ----- Original Message -----
> From: "Tatiana Korona" <tania at tiger.chem.uw.edu.pl>
> To: "Sachin D Yeole" <syeole at purdue.edu>
> Cc: "molpro-user molpro-user" <molpro-user at molpro.net>
> Sent: Friday, October 16, 2015 5:34:55 AM
> Subject: Re: [molpro-user] Query Regarding MATROP in MOLPRO
>
> Dear Sachin,
>
> If you analyse e.g. the MP2 density matrix, then it can have a couple of
> negative eigenvalues due to either a multiconfigurational character of the
> molecule under study, or because of HF instabilities, see
>
> Gordon et al., The Journal of Chemical Physics 110, 4199 (1999); doi:
> 10.1063/1.478301
>
> Westin Kurlancheek & Martin Head-Gordon (2009) Molecular Physics, 107:8-12,
> 1223-1232
>
> It is however strange that a method outside molpro and matrop give different
> results, but without more data it is impossible to say why. I would vote that
> matrop is correct:-)
>
> Best wishes,
>
> Tatiana
>
>
>    On Thu, 15 Oct 2015, Sachin D Yeole wrote:
>
>> Dear MOLPRO Team,
>> I am using matrop command in MOLPRO for
>> saving and diagonalizing one electron hamiltonian
>> and density matrix.
>>
>> My query is the eigen values for density matrix contain few negative numbers
>> is it normal? I expect all of them to be positive.
>>
>> and the eigenvalues for hamiltonian and density matrix are different when I try
>> jacobi method outside the molpro. (or any suggestion for using other better method)
>>
>> What is the format for printing the matrix elements in a file by "write" command
>> (I assumed as ((MIJ, loop over rows) loop over columns)
>>
>> I would appreciate if someone could provide the answers of these queries.
>>
>> thanks
>> Sachin...
>>
>> _______________________________________________
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>>
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND
>
>
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-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr