CCL: BSSE calculation m06 level in NWChem

 Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam||pnl.gov]
 Hi Partha,
 The idea of BSSE calculations is that you eliminate the effect the mathematical
 representation of your problem has on your answers. Given that with localized
 basis sets the mathematical representation depends on where your atoms are. In
 order to eliminate that fact you would do the following (I am giving the example
 for a dimer because that is simple, if you are looking at something else that
 you need help with, please tell me what it is).
 Step 1: Do the calculation for the dimer with atoms A and B as you usually would
 Step 2: Take the input from step 1 and replace atom A with a Bq center but place
 the same basis set at the Bq center that atom A would have had and do the
 calculation
 Step 3: Take the input from step 1 and replace atom B with a Bq center but place
 the same basis set at the Bq center that atom B would have had and do the
 calculation
 Step 4: Take the result from step 1 and subtract the results from step 2 and 3
 to get the BSSE free bond energy.
 If you want to know how to set up the calculations for step 2 and 3, please have
 a look at the QA test cases in NWChem. In particular the test case dft_bsse
 (look for the dft_bsse.nw file) should give you a good idea of how to do this.
 Best wishes,
     Huub
 -----Original Message-----
 > From: owner-chemistry+hubertus.vandam==pnl.gov*_*ccl.net [mailto:owner-chemistry+hubertus.vandam==pnl.gov*_*ccl.net]
 On Behalf Of partha biswas partha361 . gmail.com
 Sent: Tuesday, November 02, 2010 8:54 PM
 To: Van Dam, Hubertus J
 Subject: CCL: BSSE calculation m06 level in NWChem
 Sent to CCL by: "partha  biswas" [partha361|,|gmail.com]
 Can anyone tell me how to do bsse calculation in M06 level using NWCHem
 software? Kindly tell how to put an input.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt