[ghemical-users] Ghemical problems

Tommi Hassinen tommi.hassinen at uef.fi
Fri Apr 9 02:27:25 EDT 2010


can you send me the mopac7 and MPQC versions you are using?

About documentation, you can type a command "help" in the "Command Interpreter"
command string dialog box to get a brief listing of available commands and parameters
related to them. I don't know any other documentation (at least I haven't written any).
This project suffers from a serious lack of resources now, for example I am not working
in a university position right now. I can't write documentation now (must pay the bills you
know) but I will maintain Ghemical so that it keeps working and is available anyway.

About QM geometry optmization in Ghemical, it works so that it only asks energy+force
information from the QM package and uses an optimization algorithm of it's own. The
optimization algorithm is best tuned for MM problems, so it is possible that the QM
package itself can do the optmization quicker.

About plotting molecular orbitals, you should use the "Set Current Orbital" popup menu
item to select which MO you wish to plot ; you can use the

Render / Views / Create / Energy-level Diagram

view to see the possible MO:s for your molecule. The whole QM system in Ghemical
currently works only for "closed shell" molecules (spin multiplicity can only be 1).



From: ghemical-users-bounces at bioinformatics.org [ghemical-users-bounces at bioinformatics.org] On Behalf Of Glen Shennan [glen.shennan at gmail.com]
Sent: Friday, April 09, 2010 1:16 AM
To: ghemical-users at bioinformatics.org
Subject: Re: [ghemical-users] Ghemical problems

Turns out I shouldn't have been trying ab initio QC on my laptop.  I was trying to model thiophene when the crashes occured but when I try ethane I can get through the energy calculation and geometry optimisation (slowly) with no crashes, using MPQC STO-3G.  Assume lack of memory is to blame?

I want to use ghemical/mpqc to produce images of individual molecular orbitals in organic species but I am really struggling to find documentation.  Is there a reference that would get me up to speed?  I understand this is possible with ghemical but I might be wrong?


On 9 April 2010 05:16, Jean Bréfort <jean.brefort at normalesup.org<mailto:jean.brefort at normalesup.org>> wrote:
Getting a crash as well on debian.

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