From owner-chemistry@ccl.net Mon Nov 28 10:28:01 2011 From: "Victor Rosas Garcia rosas.victor^gmail.com" To: CCL Subject: CCL: query on NEDA Message-Id: <-45937-111128095135-31359-hEB99NJTILi2NMW/jy0j9Q]_[server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=0016e65a0ca61d3ce704b2cca328 Date: Mon, 28 Nov 2011 08:51:26 -0600 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor-,-gmail.com] --0016e65a0ca61d3ce704b2cca328 Content-Type: text/plain; charset=ISO-8859-1 Probably because GBASIS = TZV does not choose aug-cc-pvtz. I think you need to use GBASIS = ACCT for this. Check the manual to be sure. Hope this helps Victor 2011/11/27 Darpan Aulakh darpan.aulakh2011**gmail.com < owner-chemistry:+:ccl.net> > I want to perform NEDA calculation for water dimer at B3LYP/aug-cc-pvtz > level using the B3LYP/aug-cc-pvtz optimized geometry. I have NBO 5.9 > running on Gamess. I have performed this calculation using the keyword > GBASIS = TZV but the results dont match with the reported ones. Sir please > let me know if any other keyword is also to be used??? --0016e65a0ca61d3ce704b2cca328 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Probably because GBASIS =3D TZV does not choose aug-cc-pvtz.=A0 I think you= need to use GBASIS =3D ACCT for this.=A0 Check the manual to be sure.
<= br>Hope this helps

Victor

2011/11/= 27 Darpan Aulakh darpan.aulakh2011**gmail.com<= /a> <owner-= chemistry:+:ccl.net>
I want to perfor= m NEDA calculation for water dimer at B3LYP/aug-cc-pvtz level using the B3LYP/aug-cc-pvtz optimized geometry.=A0 I have NBO 5.9=20 running on Gamess. I have performed this calculation using the keyword=20 GBASIS =3D TZV but the results dont match with the reported ones. Sir=20 please let me know if any other keyword is also to be used???

--0016e65a0ca61d3ce704b2cca328--