From owner-chemistry@ccl.net Fri Jan 15 07:24:01 2016
From: "Th ophile Gaudin theophile.gaudin-#-utc.fr" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL:G: Troubleshooting Gaussian errors #2066 and #2070 on my win10 laptop
Message-Id: <-51963-160115054633-6241-wsqHhLf0JCwkeWHKwZ2CXQ(-)server.ccl.net>
X-Original-From: "Th  ophile  Gaudin" <theophile.gaudin{}utc.fr>
Date: Fri, 15 Jan 2016 05:46:32 -0500


Sent to CCL by: "Th  ophile  Gaudin" [theophile.gaudin ~~ utc.fr]
Hi,

I encountered two problems that took me some time to fix when using 
Gaussian09 on Windows (laptop computer) and this mail is to signal it if 
it can save time to some people.

The first one was error #2066:
cant create file Temp input file GXX.INP


I googled the error #2066 and the output was some confusing and weird 
indications about write permissions. My true problem was the paths that 
were indicated. They did not exist on my Win10 machine. So, concretely, 
to fix this problem, I clicked on File, and then on Preferences. Then, I 
copied the paths of the desired EXISTING folders to all fields (Bin Path, 
Scratch Path, Output Path, and Input Path). This was the solution of the 
prblem.
_______

And the second one, after fixing error #2066, was error #2070, which made 
me exit the job with Leave Link 1 after a fraction of a second.

This was because I did my input files in a batch way for supercomputing 
facilities. So, I was asking too much memory and processors. So, 
concretely, I changed this in my input files:
%mem=3GB
%nprocs=8
to
%mem=500MB
%nprocs=1
This was sufficient for the single points calculations I wished to carry 
out.

Then, the problem was solved/fixed/troubleshooted. When both these 
problems were fixed, I could run my calculations on Gaussian09 on my 
Win10 laptop machines correctly.

Regards


From owner-chemistry@ccl.net Fri Jan 15 13:52:01 2016
From: "Piermaria Pinter pier.pinter{=}chemie.tu-dresden.de" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL: Spin multiplicity in a SOC-CASSCF calculation
Message-Id: <-51964-160115104000-30962-Eukia90UMSS9johhVk2CcA(-)server.ccl.net>
X-Original-From: "Piermaria  Pinter" <pier.pinter=chemie.tu-dresden.de>
Date: Fri, 15 Jan 2016 10:39:59 -0500


Sent to CCL by: "Piermaria  Pinter" [pier.pinter . chemie.tu-dresden.de]
Dear CCL members,

I am planning to study spin-orbit coupling in simple metal complexes 
thorough CASSCF calculations with the G09 suite. What is not very clear, is 
how (or if) I could define the root terms of the SOC between two state with 
different multiplicity.



Best regards,
Pier


From owner-chemistry@ccl.net Fri Jan 15 14:27:01 2016
From: "Christopher Rinderspacher crinders~~gmail.com" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: Programs for Magnetic fields in QM
Message-Id: <-51965-160115134045-28910-inCN9HnBEyEq/ikeZlPxSg|server.ccl.net>
X-Original-From: "Christopher  Rinderspacher" <crinders_-_gmail.com>
Date: Fri, 15 Jan 2016 13:40:32 -0500


Sent to CCL by: "Christopher  Rinderspacher" [crinders- -gmail.com]
Dear All,

I have an interest in studying materials (i.e., periodic boundary conditions) under (static) magnetic fields with ab initio methods. I'd like the field to be included within the SCF, and so far I've found that Octopus provides this functionality as does the (unrealesed) London program. In either case, I am not sure whether gradients etc. are available. Furthermore, since I'm looking at including rare earths, spin-orbit coupling is also a requisite.

Can any of you recommend other software that implements, e.g., DFT non-perturbatively with magnetic fields?

Sincerely,

   Christopher