[molpro-user] Error in Conical Intersection Optimization 2

[Florian Rott]

Dear Cody,

i was able to restart a conical intersection optimization using a new 
wfu file and reading my orbitals from a orbital file. I saved and loaded 
my orbital file as described in this post from 2008: 
http://www.molpro.net/pipermail/molpro-user/2008-January/002387.html

So my input file looked something like this:


FILE,2,file.wfu,new;

{matrop
read,orbitals,file=orbitals.orb;
save,orbitals,2140.2,orbitals}

{multi,
start,2140.2
...
}


If you have further questions fell free to ask.

Best regards,
Florian



On 31.10.2016 12:00, molpro-user-request at molpro.net wrote:
> Date: Sat, 29 Oct 2016 16:31:04 -0400
> From: Cody Aldaz <craldaz at umich.edu>
> To: molpro-user at molpro.net
> Subject: [molpro-user] Error in Conical Intersection Optimization 2
> Message-ID:
> 	<CALeCmuBvNBa7MdF+tySZBn=ES0hS-4hddtNHuZEK6EKO72Ww_w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I can't increase the max number of iterations in a MECI optimization or
> restart a conical intersection optimization that didn't converge in 50
> iterations (which isn't all that much actually).
>
> When I try to do either I get an error that says
>   ? Error
>   ? Error in assigning eigenvector
>   ? The problem occurs in dis1
>
> Another user has also observed this. Please help.
> http://www.molpro.net/pipermail/molpro-user/2009-March/002880.html
>
>
> Cody Aldaz
> Department of Chemistry
> Graduate Student
> craldaz at umich.edu

-- 
Florian Rott

Department Chemie,
Ludwig-Maximilians-Universität München
Gerhard-Ertl-Gebäude
Butenandtstraße 11, Haus E
D - 81377 München

Telefon: +49 89 2180 77572
Email: florian.rott at cup.uni-muenchen.de