From owner-chemistry@ccl.net Wed May 16 12:28:01 2012
From: "Ramachandran Chelat rcchelat]~[gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: NwChem input LANL2DZ basis set
Message-Id: <-46915-120516122622-18795-c0o4bspbQILXG1NVgrx67g/a\server.ccl.net>
X-Original-From: "Ramachandran  Chelat" <rcchelat:_:gmail.com>
Date: Wed, 16 May 2012 12:26:18 -0400


Sent to CCL by: "Ramachandran  Chelat" [rcchelat-x-gmail.com]
Hi Friends,
Can anyone tell me how to specify the LANL2DZ basis for Au in NWchem input?

In my input file I gave as follows

basis
  Au library LANL2DZ
  C library 6-31G*
end

dft
  xc b3lyp
  mult 1
end

task dft optimize

and I  got the error message:



------------------------------------------------------------------------
 bas_tag_lib: failed opening basis file        0
 ------------------------------------------------------------------------
 input error at line   13: at end of line looking for character string
   Au library LANL2DZ
 ------------------------------------------------------------------------
  current input line : 
    13:   Au library LANL2DZ
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the specified basis set

what change I have to make?

Thanks in advance,
Rama


From owner-chemistry@ccl.net Wed May 16 16:23:01 2012
From: "DeJong, Wibe A Wibe.DeJong||pnnl.gov" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: NwChem input LANL2DZ basis set
Message-Id: <-46916-120516162130-32297-n0OlqXn2RMUKM7DSWvAiIg_-_server.ccl.net>
X-Original-From: "DeJong, Wibe A" <Wibe.DeJong() pnnl.gov>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Wed, 16 May 2012 13:21:20 -0700
MIME-Version: 1.0


Sent to CCL by: "DeJong, Wibe A" [Wibe.DeJong:pnnl.gov]
Hi Rama,

The LANL2DZ basis set is a basis and ECP. So, the correct input would be:

basis
  Au library "LANL2DZ ECP"
  C library 6-31G*
end

ecp
  Au library "LANL2DZ ECP"
end

dft
  xc b3lyp
  mult 1
end

task dft optimize

Bert



-----Original Message-----
> From: owner-chemistry+bert.dejong==pnl.gov[A]ccl.net [mailto:owner-chemistry+bert.dejong==pnl.gov[A]ccl.net] On Behalf Of Ramachandran Chelat rcchelat]~[gmail.com
Sent: Wednesday, May 16, 2012 9:26 AM
To: DeJong, Wibe A
Subject: CCL: NwChem input LANL2DZ basis set


Sent to CCL by: "Ramachandran  Chelat" [rcchelat-x-gmail.com] Hi Friends, Can anyone tell me how to specify the LANL2DZ basis for Au in NWchem input?

In my input file I gave as follows

basis
  Au library LANL2DZ
  C library 6-31G*
end

dft
  xc b3lyp
  mult 1
end

task dft optimize

and I  got the error message:



------------------------------------------------------------------------
 bas_tag_lib: failed opening basis file        0
 ------------------------------------------------------------------------
 input error at line   13: at end of line looking for character string
   Au library LANL2DZ
 ------------------------------------------------------------------------
  current input line : 
    13:   Au library LANL2DZ
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the specified basis set

what change I have to make?

Thanks in advance,
Ramahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt