CCL: ECP of heavy atoms



 Sent to CCL by: "Pablo F. Salazar" [Pablo.Salazar[A]chemail.tamu.edu]
 Dear Zhijian WU,
 thanks for your answer.
 How to add functions to the extra functions to the basis set is not my
 question.
 My question is whether the ECP needs to be modified due to the changes in the
 basis set.
 thanks
 Pablo F Salazar
 Deparment Chemical Engineering
 3122 TAMU
 College Station, TX 77843-3122
 Phone and Fax 979-862-1329>
 -----Original Message-----
 > From: "zjwu zjwu(0)imr.edu" <owner-chemistry _ ccl.net>
 To: "Salazar, Pablo Felix " <pablo.salazar _ chemail.tamu.edu>
 Date: Wed, 22 Mar 2006 22:48:35 -0500
 Subject: CCL: ECP of heavy atoms
 Sent to CCL by: "zjwu" [zjwu---imr.edu]
 Hi,Pablo,
 A months ago, I have asked the same question and make a summary to the CCL list.
 The following example is input file for adding f functions.
 #p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024)
 Title Card Required
 0 5
 C
 W 1 R
 R 2.0
 C 0
 6-311++g(df)
 ****
 W 0
 LANL2DZ
 F   1 1.00
   .8230000000D+00   .1000000000D+01
 ****
 W 0
 LANL2DZ
 Cheers!
 Zhijian WU
 ======= At 2006-03-23, 12:10:43 you wrote: =======
 >Sent to CCL by: "Pablo F. Salazar"
 [Pablo.Salazar(~)chemail.tamu.edu]
 >Dear All,
 >I am trying to add polarizations functions (f, g, h) in the basis set of
 >heavy metals using LANL2DZ. But by doing this, Do I need to modify the
 >Effective Core Potential? How?
 >Any adivice is highly appreciated
 >Thanks
 >
 >Pablo F Salazar
 >Deparment Chemical Engineering
 >3122 TAMU
 >College Station, TX 77843-3122
 >Phone and Fax 979-862-1329>
 >
 >
 >
 = = = = = = = = = = = = = = = = = = = =
 zjwu
 zjwu(0)imr.edu
 2006-03-23http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt