[molpro-user] Molpro-user Digest, Vol 34, Issue 28

[lydia]

Hi,
I have successfully got the analytical frequencies before with
CASSCF//ANO-RCC (DKroll=1), for a doublet state . But for present
quartet state, I donot know why it does not work.
Btw, the numerical frequencies can be obtained for present system.
Do you think the problem come from different spin state?

lydia

On Mon, May 30, 2011 at 7:00 AM,  <molpro-user-request at molpro.net> wrote:
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>   1. analytical frequency with DKH (Zork Zou)
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> Message: 1
> Date: Mon, 30 May 2011 12:13:55 +0800 (CST)
> From: Zork Zou <zorkzou at yahoo.com.cn>
> Subject: [molpro-user] analytical frequency with DKH
> To: molpro-user at molpro.net
> Message-ID: <928937.53842.qm at web15104.mail.cnb.yahoo.com>
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> Hello,
> ?
> I found the HF analytical frequency calculation can be combined with DKH without any warnings. But to the best of my knowledge, the analytical second derivative of DKH2 Hamiltonian has never been developed in literature. As for DKHn n=3,4,5,..., even the analytical gradient is not available.
> ?
> Are the relativistic contributions calculated numerically? Thanks,
>
> Wenli
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