[molpro-user] FW: Convergence of the MCSCF

[Rana Zahdeh]

Yes, I did but with no use.
 
Rana.
 



Date: Sat, 19 Nov 2011 08:53:30 -0800
From: shiro_he at yahoo.com
Subject: Re: [molpro-user] Convergence of the MCSCF
To: ranazahdeh at hotmail.com



Hi Rana, 
did you try to increase the number of cyles or itterations? 
Shireen




From: Rana Zahdeh <ranazahdeh at hotmail.com>
To: molpro mailing list <molpro-user at molpro.net> 
Sent: Saturday, November 19, 2011 1:56 PM
Subject: [molpro-user] Convergence of the MCSCF






Dear molpro users,
 
I need to calculate the converged MCSCF energy. I noticed in my calculation that 39 iterations were taken and
 
the resulting MCSCF energy was given without being converged.
 
Will you please help me to get the converged MCSCF energy. My output file is attached with this email.
 
Thanks in advance,
Rana.
 
 

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