From chemistry-request@server.ccl.net Sat Feb 26 20:27:13 2000 Received: from dns2.seanet.com (dns2.seanet.com [199.181.164.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA07183 for ; Sat, 26 Feb 2000 20:27:13 -0500 Received: from biggeek (dialup-209.245.172.246.Seattle1.Level3.net [209.245.172.246]) by dns2.seanet.com (8.9.3/8.9.0) with SMTP id QAA22049; Sat, 26 Feb 2000 16:18:49 -0800 (PST) Message-ID: <002001bf80b7$797403c0$01808080@biggeek> From: "Mark A. Thompson" To: "Mike Peleah" , References: <0527.000225@mnc.md> Subject: Re: CCL:Charges on atoms Date: Sat, 26 Feb 2000 16:13:26 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Mike, First of all, I think the HyperChem charges are ZDO charges, not Mulliken charges (see John McKelvey's email reply). Nevertheless, Argus and HyperChem also differ on the values of the ZDO charges as well. (I've attached Argus ZDO charges and Mulliken charges for the +3 species, as well as the atomic coordinates I use). Secondly, I suspect that HyperChem and Argus may have different values for the INDO/s parameters (most likely the oxygen atom). Also, the integrals for the metal can be tricky to program for INDO; could be some source of difference there as well. Note, there were serious typos some of the INDO/s transition metal papers that could have caused errors. I don't know what are the INDO/s parameters for HyperChem. Would someone from HyperChem like to summarize them in an email message to the CCL list? Rajiv? For the HyperChem guys, here are the values of the parameters I use in Argus. I've only included the parameters related to parameterized integrals. I've left out the double-zeta coefficients, configuration mixing for ionization potentials, etc . (too much typing and I think the difference may be in the params I've given here). If the HyperChem guys will send me their parameter set, I'll drop it into ArgusLab and run a test. H ------------------------------------------------------- f0ss 12.85 ev. betas 12.0 ev. O ------------------------------------------------------ f0ss 13.0 ev g1sp 11.81551 ev f2pp 6.90286 ev Betasp -34.0 ev (Mike Zerner also liked to use 54 ev here sometimes). Co ------------------------------------------------------- f0ss 6.960 ev f0sd 8.160 ev f0dd 12.320 ev f2pp 8000.0 cm-1 f2pd 6290.0 cm-1 f2dd 64500.0 cm-1 f4dd 48100.0 cm-1 g1sp 22700.0 cm-1 g2sd 6340.0 cm-1 g3pd 2260.0 cm-1 g1pd 3170.0 cm-1 Betasp -1.0 ev Betad -31.0 ev Co(H2O)3 3+ ------------------ 1 Co 0.000000 0.000000 0.000000 2 O 0.000000 -1.927688 0.000000 3 O 0.000000 0.000000 1.927688 4 O 1.927688 0.000000 0.000000 5 O 0.000000 0.000000 -1.927688 6 O -1.927688 0.000000 0.000000 7 O 0.000000 1.927688 0.000000 8 H 0.000000 0.828179 2.534205 9 H 0.000000 -0.828179 2.534205 10 H 0.000000 0.828179 -2.534205 11 H 0.000000 -0.828179 -2.534205 12 H 0.828179 2.534205 0.000000 13 H -0.828179 2.534205 0.000000 14 H 0.828179 -2.534205 0.000000 15 H -0.828179 -2.534205 0.000000 16 H 2.534205 0.000000 0.828179 17 H 2.534205 0.000000 -0.828179 18 H -2.534205 0.000000 0.828179 19 H -2.534205 0.000000 -0.828179 ZDO Atomic Charges ******************* 1 Co 0.5139 2 O -0.1954 3 O -0.1954 4 O -0.1954 5 O -0.1954 6 O -0.1954 7 O -0.1954 8 H 0.3049 9 H 0.3049 10 H 0.3049 11 H 0.3049 12 H 0.3049 13 H 0.3049 14 H 0.3049 15 H 0.3049 16 H 0.3049 17 H 0.3049 18 H 0.3049 19 H 0.3049 Mulliken Atomic Charges ************************ 1 Co 1.3606 2 O -0.4417 3 O -0.4417 4 O -0.4417 5 O -0.4417 6 O -0.4417 7 O -0.4417 8 H 0.3574 9 H 0.3574 10 H 0.3574 11 H 0.3574 12 H 0.3574 13 H 0.3574 14 H 0.3574 15 H 0.3574 16 H 0.3574 17 H 0.3574 18 H 0.3574 19 H 0.3574 ----- Original Message ----- From: Mike Peleah To: Sent: Friday, February 25, 2000 2:39 AM Subject: CCL:Charges on atoms > +======================---------------- --- -- - - - - . > | Dear chemistry, > : > >. > > I calculated Co(H2O)6 molecule using INDO1/S method in ArgusLab > and ZINDO/S method in HyperChem. > > I noticed that in case of open-shell (charge of complex +2) both > ArgusLab and HyperChem gave different charges on different O atoms. In > case of closed-shell (charge of complex +3) both ArgusLab and > HyperChem gave symmetrical charges on O atoms. But in case of > HyperChem charge on Co atom is significally lower than in case of > ArgusLab and ab initio calculations using PC GAMESS: > > GAMESS ArgusLab HyperChem > STO-6G INDO1/s ZINDO/S > Co 1.455494 1.3606 0.474617 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > O -0.406453 -0.4417 -0.189609 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > H 0.331935 0.3574 0.305253 > > Could anybody help me? > > Also, I will be thankfull if somebody point me out where could I find > definition of "ZDO charges" and "Mulliken atomic charges" > > Best regards, > Mike mailto:mike@mnc.md > . > : > | > >. - - - - -- --- ----------------======================+ > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > >