From owner-chemistry@ccl.net Wed Dec 23 06:44:01 2009 From: "=?ISO-8859-1?Q?Ulf_Ekstr=F6m?= uekstrom^-^gmail.com" To: CCL Subject: CCL: Isolated molecules & unoccupied orbitals: does the basis set matter? Message-Id: <-40957-091223064110-12532-NqlbW7MN85srHBY35BpeTg##server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 23 Dec 2009 12:40:59 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [uekstrom|-|gmail.com] > Is it possible that plane-wave and local-basis set codes behave > somehow differently concerning unoccupied orbitals? If so, why? Yes, because these (~Rydberg) orbitals can be very very large, and are typically not included in standard basis sets. In this sense the plane wave basis is better, until you hit the boundary of your unit cell. You don't mention which basis set you use, but if you try to increase it by adding more diffuse functions (some programs can do this auto- matically) you will most likely find your plane wave states also in your localized orbital calculations. It can happen that your state that is too high with the small basis will come down in energy with a more appropriate basis. Sincerely, Ulf Ekstr=F6m, VU University Amsterdam. From owner-chemistry@ccl.net Wed Dec 23 08:54:01 2009 From: "=?windows-1254?B?VmlsZGFuIEVuaXNv8Gx1?= vildanenis*o*hotmail.com" To: CCL Subject: CCL:G: LAPACK or BLAS routine error in the ONIOM calculation Message-Id: <-40958-091222173549-23129-+Py7MxAF1EMDx/g+3f8dnQ(!)server.ccl.net> X-Original-From: =?windows-1254?B?VmlsZGFuIEVuaXNv8Gx1?= Content-Type: multipart/alternative; boundary="_528b9ac0-bb0e-4633-92e9-8d18e0c0c0df_" Date: Wed, 23 Dec 2009 00:02:44 +0200 MIME-Version: 1.0 Sent to CCL by: =?windows-1254?B?VmlsZGFuIEVuaXNv8Gx1?= [vildanenis##hotmail.com] --_528b9ac0-bb0e-4633-92e9-8d18e0c0c0df_ Content-Type: text/plain; charset="windows-1254" Content-Transfer-Encoding: 8bit Dear CCL Users, I am running three layer and two layer (separately) ONIOM calculations in Gaussian 09 for the same job my input file for two layer calculation is below; %mem=2386MW %nprocshared=8 # opt=(calcfc,quadmac,ts,modredundant,noeigen,maxcycle=50000) freq=noraman oniom(pm6:uff) maxdisk=20GB geom=connectivity scf=maxcycle=50000 But the job terminates with the following error message LAPACK or BLAS routine DSYEVD set Info= -5. Bad arguments to LAPack or BLAS routine. Error termination via Lnk1e in /opt/prog/g09/l103.exe Can anyone please help me in overcoming this problem. Thanks in advance. With my best regards, Vildan Enisoğlu Atalay Doctoral student at Marmara University, Istanbul _________________________________________________________________ Yeni Windows 7: Size en uygun bilgisayarı bulun. Daha fazla bilgi edinin. http://windows.microsoft.com/shop --_528b9ac0-bb0e-4633-92e9-8d18e0c0c0df_ Content-Type: text/html; charset="windows-1254" Content-Transfer-Encoding: 8bit

Dear CCL Users,

I am running three layer and two layer (separately) ONIOM calculations in Gaussian 09 for the same job
my input file for two layer calculation is below;

%mem=2386MW
%nprocshared=8
# opt=(calcfc,quadmac,ts,modredundant,noeigen,maxcycle=50000) freq=noraman
oniom(pm6:uff) maxdisk=20GB geom=connectivity scf=maxcycle=50000

But the job terminates with the following error message

LAPACK or BLAS routine DSYEVD set Info= -5.
Bad arguments to LAPack or BLAS routine.
Error termination via Lnk1e in /opt/prog/g09/l103.exe

Can anyone please help me in overcoming this problem. Thanks in advance.

With my best regards,

Vildan Enisoğlu Atalay
Doctoral student at Marmara University, Istanbul

Windows 7: Size en uygun bilgisayarı bulun. Daha fazla bilgi edinin. --_528b9ac0-bb0e-4633-92e9-8d18e0c0c0df_--