[molpro-user] Is UMP2 geometry optimization possible?

[Brian]

I too have encountered this problem.  One thing you can do is use an input
such as this:  

 

uhf 
ump2 
forces,numerical,startcmd=uhf 
opt,startcmd=uhf

 

This may be safer than modifying the code.

Good luck,

 

Brian Papas

 

-----Original Message-----
From: owner-molpro-user at molpro.chem.cf.ac.uk
[mailto:owner-molpro-user at molpro.chem.cf.ac.uk] On Behalf Of Li, Jun
Sent: Wednesday, July 20, 2005 1:21 AM
To: molpro-user at molpro.net
Subject: [molpro-user] Is UMP2 geometry optimization possible?

 

Dear Colleagues, 

While UMP2 energy seems to work with molpro2002.6, the geometry optimization
with OPTG or OPTMP2 all failed.  By checking optgeo.f, it seems that UMP2 is
not included for OPTG.  I am wondering if anyone has experience or a simple
solution to solve the geometry optimization with UMP2? It seems by modifying
the source code of optgeo.f one would be able to do numerical optimization.
Before we attempt this possibility, I am writing to see, to be "safe", if
anyone has a good suggestion about what to change in the code?

Thanks a lot! 

Best wishes to all, 

Jun Li 

 

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