From owner-chemistry@ccl.net Sun Mar 22 11:39:00 2009 From: "Michel Petitjean petitjean.chiral_._gmail.com" To: CCL Subject: CCL: Solvation contact area of molecules Message-Id: <-38893-090322113017-26663-qNX4UiZ3bU6KY/VwEzfYwA[]server.ccl.net> X-Original-From: Michel Petitjean Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 22 Mar 2009 16:22:21 +0100 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral{}gmail.com] I am not sure about what you need, but the ASV freeware may be useful you: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ASV Michel Petitjean, DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bat. 528, 91191 Gif-sur-Yvette Cedex, France. Phone: +331 6908 4006 / Fax: +331 6908 4007 E-mail: michel.petitjean-#-cea.fr, petitjean.chiral-#-gmail.com http://petitjeanmichel.free.fr/itoweb.petitjean.shape.html Sent to CCL by: "Joseph E Maxwell" [jemaxwell\a/jaymax.com] > Hello, > Is there any reasonably good program available for calculating the > solvation contact area for relatively small molecules, like the size of > an amino acid. > Thanks From owner-chemistry@ccl.net Sun Mar 22 12:45:00 2009 From: "lin gungun lingungun-,-163.com" To: CCL Subject: CCL:G: about the l103 error Message-Id: <-38894-090322094309-18377-d3ON+6g66LYFSR1o1IzR9g|,|server.ccl.net> X-Original-From: "lin gungun" Date: Sun, 22 Mar 2009 09:43:05 -0400 Sent to CCL by: "lin gungun" [lingungun]~[163.com] Hi,all: i tried to do geometry optimization of B4C crystal. but l103.exe error occured. my input file: #p opt blyp/6-311G(d) PBC(NKPoint=20) B4C_opt 0 1 B 1.39299950 -0.16527989 0.98934499 B 3.53523620 2.27856625 4.07031887 B 5.61169657 1.33690423 0.98934499 B 3.85967682 4.76768131 3.52821203 B 5.93613719 1.54601599 3.52821203 B 5.93613719 3.82601929 0.44723814 B 3.91723980 0.85288810 2.37939728 B 3.91723980 2.52477908 0.12016702 B 2.39460368 3.21528520 2.37939728 B 7.07676972 2.88930034 2.13815973 B 5.55413360 5.25169744 2.13815973 B 5.55413360 3.57980646 4.39739000 C 3.64647876 2.35026543 1.73925945 C 5.82489464 3.75432011 2.77829756 C 4.73568670 3.05229277 2.25877851 Tv 5.18690000 0.00000000 0.00000000 Tv 2.14223670 4.72384944 0.00000000 Tv 2.14223670 1.38073610 4.51755701 my output file: ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 22-Mar-2009 ********************************************* Default route: MaxDisk=2000MB ------------------------------------- #p opt blyp/6-311G(d) PBC(NKPoint=20) ------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,65=40,74=402/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,65=40,74=402/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Mar 22 14:39:39 2009, MaxMem= 0 cpu: 1.0 (Enter C:\G03W\l101.exe) ------- B4C_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.393 -0.16528 0.98934 B 3.53524 2.27857 4.07032 B 5.6117 1.3369 0.98934 B 3.85968 4.76768 3.52821 B 5.93614 1.54602 3.52821 B 5.93614 3.82602 0.44724 B 3.91724 0.85289 2.3794 B 3.91724 2.52478 0.12017 B 2.3946 3.21529 2.3794 B 7.07677 2.8893 2.13816 B 5.55413 5.2517 2.13816 B 5.55413 3.57981 4.39739 C 3.64648 2.35027 1.73926 C 5.82489 3.75432 2.7783 C 4.73569 3.05229 2.25878 Tv 5.1869 0. 0. Tv 2.14224 4.72385 0. Tv 2.14224 1.38074 4.51756 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 11 11 11 11 11 11 11 11 11 11 AtmWgt= 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 IAtSpn= 3 3 3 3 3 3 3 3 3 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 4.0650000 4.0650000 4.0650000 4.0650000 4.0650000 4.0650000 4.0650000 4.0650000 4.0650000 4.0650000 AtGFac= 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 Atom 11 12 13 14 15 IAtWgt= 11 11 12 12 12 AtmWgt= 11.0093053 11.0093053 12.0000000 12.0000000 12.0000000 IAtSpn= 3 3 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 4.0650000 4.0650000 0.0000000 0.0000000 0.0000000 AtGFac= 2.6886370 2.6886370 0.0000000 0.0000000 0.0000000 Leave Link 101 at Sun Mar 22 14:39:41 2009, MaxMem= 6291456 cpu: 2.0 (Enter C:\G03W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Optmz1 allocation failure: iend,mxcore= 13841804 6291456 Error termination via Lnk1e in C:\G03W\l103.exe at Sun Mar 22 14:39:42 2009. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 can anyone give me some suggestions? thanks! From owner-chemistry@ccl.net Sun Mar 22 14:32:00 2009 From: "Ol Ga eurisco1=-=pochta.ru" To: CCL Subject: CCL: about the l103 error Message-Id: <-38895-090322142644-11325-8oio1zwKTmLSj3degiNNzg.:.server.ccl.net> X-Original-From: "Ol Ga" Date: Sun, 22 Mar 2009 14:26:40 -0400 Sent to CCL by: "Ol Ga" [eurisco1^pochta.ru] Dear lin gungun, You should adjust the memory option %mem=type here available amount of RAM. For instance, %mem=1000MB #p opt blyp/6-311G(d) PBC(NKPoint=20) Sincerely, Ol Ga From owner-chemistry@ccl.net Sun Mar 22 16:00:00 2009 From: "Yutao Yue yutao.yue]_[gmail.com" To: CCL Subject: CCL: (correction) Energy change upon swapping two orbitals in Gaussian 98 Message-Id: <-38896-090322152102-3925-XQVwhOUSOm5RWw2+mYvWZA__server.ccl.net> X-Original-From: Yutao Yue Content-Transfer-Encoding: base64 Content-Type: text/plain; charset="ISO-8859-1" Date: Sun, 22 Mar 2009 14:29:50 -0400 MIME-Version: 1.0 Sent to CCL by: Yutao Yue [yutao.yue * gmail.com] VGhhbmtzIGRlYXIgZnJpZW5kLCBJJ3ZlIGRvbmUgd2hhdCB5b3Ugc3VnZ2VzdGVkLiBUaGUgRzk4 IGpvYiBqdXN0IGdvdCBleGVjdXRlZCBhbmQgZmluaXNoZWQsIGFuZCBhcnJpdmVkIGF0IGEgcmVz dWx0IHRoYXQncyBhbG1vc3QgaWRlbnRpY2FsIHRvIHRoZSBzd2FwcGVkIHJlc3VsdCAod2l0aCBs b3dlciBlbmVyZ3kpIQ0KDQpJIGRpZG4ndCB1c2UgR3Vlc3M9TWl4IGFuZCB0aGUgc3ltbWV0cnkg ZG9lc24ndCBzZWVtIHRvIGJlIGEgcHJvYmxlbSwgc2luY2UgdGhlIHN0cnVjdHVyZSBpcyBoaWdo bHkgYXN5bW1ldHJpYyBhbmQgdGhlIHBvaW50IGdyb3VwIGlzIGFjdHVhbGx5IEMxIHRocm91Z2gg YWxsIGNhbGN1bGF0aW9ucy4NCg0KV2hhdCBhbHNvIGhhcHBlbmVkIGlzIHRoYXQsIGlmIEkgdXNl IHRoZSBzd2FwcGVkIHJlc3VsdCBhcyBpbml0aWFsIGd1ZXNzLCB0byBkbyBleGFjdGx5IHRoZSBz YW1lIFNDRiBjYWxjdWxhdGlvbiB1c2luZyBHdWVzcz1SZWFkIChOT1Qgc3dhcHBpbmcgYmFjayB0 aGUgb3JiaXRhbHMpLCBJIGFycml2ZWQgYXQgYW5vdGhlciBzb2x1dGlvbiB3aXRoIGFuIGVuZXJn eSBoaWdoZXIgdGhhbiB0aGUgInN3YXBwZWQgc29sdXRpb24iIGJ1dCBsb3dlciB0aGFuIHRoZSBv cmlnaW5hbCBzb2x1dGlvbi4gSWRlYWxseSB0aGlzIHNob3VsZCBub3QgaGFwcGVuIGJlY2F1c2Ug aXQgc3RhcnRzIHdpdGggYSBnb29kIGluaXRpYWwgZ3Vlc3MgKHdpdGggbG93ZXIgZW5lcmd5KSBh bmQgZmluaXNoZXMgYXQgYSBiYWQgc29sdXRpb24gKGhpZ2hlciBlbmVyZ3kpLg0KDQpJdCBzZWVt cyB0aGF0IHRoaXMgU0NGIGlzIGV4dHJlbWVseSBzZW5zaXRpdmUsIGFueSBtaW5vciBjaGFuZ2Ug aXMgc3VmZmljaWVudCB0byBsZWFkIHRvIGEgZGlmZmVyZW50IHNvbHV0aW9uLiBCdXQgSSdtIHZl cnkgY3VyaW91cyB3aGF0IGNvdWxkIGJlIHRoZSByZWFzb24/IFRoZSBpcm9uPyBBdCBsZWFzdCB0 aGUgZnJvbnRpZXIgb3JiaXRhbCBlbmVyZ2llcyBkb24ndCBzZWVtIHRvIGJlIHZlcnkgY2xvc2U6 DQogDQpFbmVyZ3kgICAgICBFPS0zMjk1LjA3NjU3Mjg4IA0KTkJPIEZlICAgICAgUT0xLjQ2ODE5 IFM9My42NzA2OSANClMqKjIgIGd1ZXNzPSA2LjAxMzcgIDYuMDE2Mw0KDQoxNjYgIC0wLjAyNjk0 DQoxNjcgIDAuMDA5MzQNCkFscGhhIEhPTU8gaXMgTU8gIyAgMTY3IA0KMTY4ICAwLjAxNTkyIA0K DQoxNjEgIC0wLjAyNjM5DQoxNjIgIDAuMDA1MzINCjE2MyAgMC4wMTIwNw0KQmV0YSBIT01PIGlz IE1PICMgIDE2MyANCjE2NCAgMC4wMTgzNSANCg0KDQpCZXN0LA0KWXV0YW8NCi0tLS0tIE9yaWdp bmFsIE1lc3NhZ2UgLS0tLS0gDQpGcm9tOiAiSm9oYW5uZXMgSGFjaG1hbm4gamgzODggYSBjb3Ju ZWxsLmVkdSIgPG93bmVyLWNoZW1pc3RyeUBjY2wubmV0Pg0KVG86ICJZdWUsIFl1dGFvIC1pZCMz dmMtIiA8eXV0YW8ueXVlQGdtYWlsLmNvbT4NClNlbnQ6IEZyaWRheSwgTWFyY2ggMTMsIDIwMDkg Mzo0NyBBTQ0KU3ViamVjdDogQ0NMOkc6IChjb3JyZWN0aW9uKSBFbmVyZ3kgY2hhbmdlIHVwb24g c3dhcHBpbmcgdHdvIG9yYml0YWxzIGluIEdhdXNzaWFuIDk4DQoNCg0KPiANCj4gU2VudCB0byBD Q0wgYnk6ICJKb2hhbm5lcyBIYWNobWFubiIgW2poMzg4L2FcY29ybmVsbC5lZHVdDQo+IERlYXIg WXV0YW8sDQo+IA0KPiBpdCdzIGhhcmQgdG8gc2F5IHdoYXQgZXhhY3RseSBpcyBnb2luZyBvbiB3 aXRob3V0IGEgY2xvc2VyIGxvb2ssIGJ1dCBpZiB0aGUNCj4gY2FsYyBkb2Vzbid0IHRha2UgdG9v IGxvbmcsIHRyeSBzb21ldGhpbmcgbGlrZSANCj4gDQo+ICMgVUJMWVAvNi0zMWcoZCkgUE9QPUZV TEwgR0ZQUklOVCBHRk9MRFBSSU5UIFNZTU09TE9PU0UgR1VFU1M9UkVBRA0KPiBJTlQ9VUxUUkFG SU5FIFNUQUJMRT1PUFQgDQo+IA0KPiBUaGF0IHdpbGwgdGFrZSBjYXJlIG9mIHBvdGVudGlhbCB0 aHJlc2hvbGQgYW5kIGluc3RhYmlsaXR5IGlzc3VlcyBhbmQgeW91DQo+IGNhbiBjb21wYXJlIHRo ZSByZXN1bHQgdG8geW91ciBzd2FwIHJlc3VsdC4gRGlkIHlvdSB1c2UgR1VFU1M9TUlYIGluIHlv dXINCj4gdmVyeSBmaXJzdCBjYWxjPyBJZiBub3QsIGEgaGlnaCBzeW1tZXRyeSBndWVzcyBtaWdo dCBoYXZlIGxlZCB5b3UgdG8gYW4NCj4gaW5zdGFiaWxpdHkuIEkgYW0gaG93ZXZlciBhIGJpdCBz dXJwcmlzZWQgdGhhdCBhIHN3YXAgd2l0aGluIHRoZSBvY2N1cGllZA0KPiBvcmJzIGhlbHBlZC4u LiAgIA0KPiANCj4gQmVzdA0KPiANCj4gSm9oYW5uZXMNCj4gDQo+IC0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLQ0KPiBKb2hhbm5l cyBIYWNobWFubg0KPiANCj4gQ2hhbiBSZXNlYXJjaCBHcm91cA0KPiAxNDBEIEJha2VyIExhYm9y YXRvcnkNCj4gRGVwYXJ0bWVudCBvZiBDaGVtaXN0cnkgYW5kIENoZW1pY2FsIEJpb2xvZ3kNCj4g Q29ybmVsbCBVbml2ZXJzaXR5DQo+IEl0aGFjYSwgTlkgMTQ4NTMtMTMwMQ0KPiBVU0ENCj4gLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tDQo+IA0KPj4gLS0tLS1PcmlnaW5hbCBNZXNzYWdlLS0tLS0NCj4+IEZyb206IG93bmVyLWNo ZW1pc3RyeStqaDM4OD09Y29ybmVsbC5lZHUtLC1jY2wubmV0IA0KPj4gW21haWx0bzpvd25lci1j aGVtaXN0cnkramgzODg9PWNvcm5lbGwuZWR1LSwtY2NsLm5ldF0gT24gQmVoYWxmIA0KPj4gT2Yg WXV0YW8gWXVlIHl1dGFvLnl1ZTotOmdtYWlsLmNvbQ0KPj4gU2VudDogVGh1cnNkYXksIE1hcmNo IDEyLCAyMDA5IDM6MTYgUE0NCj4+IFRvOiBIYWNobWFubiwgSm9oYW5uZXMgDQo+PiBTdWJqZWN0 OiBDQ0w6RzogKGNvcnJlY3Rpb24pIEVuZXJneSBjaGFuZ2UgdXBvbiBzd2FwcGluZyB0d28gDQo+ PiBvcmJpdGFscyBpbiBHYXVzc2lhbiA5OA0KPj4gDQo+PiBUaGFuayB5b3UgdmVyeSBtdWNoIEpv aGFubmVzLCBJIGRpZCBzd2FwIHRoZSB0d28gaGlnaGVzdCANCj4+IE9DQ1VQSUVEIGJldGEgb3Ji aXRhbHMuIEkgd2FzIGFsc28gZG91YnRpbmcgdGhhdCB0aGUgb3JpZ2luYWwgDQo+PiBzb2x1dGlv biB3YXMgbm90IHN0YWJsZS4gSSBjb21wYXJlZCB0aGUgc29sdXRpb25zIGJlZm9yZSBhbmQgDQo+ PiBhZnRlciBzd2FwcGluZywgdGhlIE1PIGNvbXBvc2l0aW9ucyBhcmUgYWxtb3N0IGlkZW50aWNh bCBmb3IgDQo+PiBmcm9udGllciBvcmJpdGFscywgYW5kIG9ubHkgc29tZSBtaW5vciBkaWZmZXJl bmNlcyBmb3Igc29tZSANCj4+IGRlZXBlciBvcmJpdGFscy4gUGx1cywgdGhlIFMyIHZhbHVlcywg dGhlIE5CTyBjaGFyZ2VzIGFuZCANCj4+IHNwaW5zIG9mIHNvbWUgY2hhcmFjdGVyaXN0aWMgYXRv bXMgKG1ldGFsLCBldGMpIGFyZSBhbG1vc3QgDQo+PiBleGFjdGx5IHRoZSBzYW1lLCB1cCB0byBx dWl0ZSBhIGZldyBkaWdpdHMuDQo+PiANCj4+IE9uIHRoZSBvdGhlciBoYW5kLCBhbHRob3VnaCB3 aXRoIGhpZ2hseSBzaW1pbGFyIE1PIA0KPj4gY29tcG9zaXRpb25zLCB0aGUgTU8gZW5lcmd5IHRo ZW1zZWx2ZXMgYXJlIGZhaXJseSBkaWZmZXJlbnQgDQo+PiB0aHJvdWdoIGFsbCBNT3MgaW5jbHVk aW5nIHRoZSBkZWVwZXN0LCBlLmcuLCB0aGUgZGlmZmVyZW5jZSANCj4+IGZvciBhIHNpbmdsZSBN TyBpcyBvbiB0aGUgb3JkZXIgb2YgMC4wMSBhLnUuLg0KPj4gDQo+PiBCeSB0aGUgd2F5LCBJIHVz ZWQgdGhlIGRlZmF1bHQgU0NGIGNvbnZlcmdlbmNlIGxldmVsICh3aGljaCANCj4+IGlzIGVxdWl2 YWxlbnQgdG8gY29udmVyPTQpLiBCdXQgSSBndWVzcyB0aGF0J3MgZmFyIGZyb20gDQo+PiBpbnRy b2R1Y2luZyBlcnJvcnMgb2YgdGhpcyBtYWduaXR1ZGUgcmlnaHQ/DQo+PiANCj4+IEkgd29uZGVy IGlzIGl0IHBvc3NpYmxlIHRoYXQgR2F1c3NpYW4gZG9lcyBzb21ldGhpbmcgDQo+PiBhcnRpZmlj aWFsIChhbmQgYXJiaXRyYXJ5PyBiZWNhdXNlIGluIG9uZSBjYXNlIGVuZXJneSB3ZW50IHVwIA0K Pj4gYW5kIHRoZSBvdGhlciBjYXNlIGl0IHdlbnQgZG93bikgdG8gdGhlIE1PIGVuZXJnaWVzLCBv bmNlIHRoZSANCj4+IGluaXRpYWwgZ3Vlc3Mgc3dhcHBpbmcgaXMgaW50cm9kdWNlZD8NCj4+IA0K Pj4gUmVnYXJkcywNCj4+IFl1dGFvDQo+PiANCj4+IA0KPj4gT24gVGh1LCBNYXIgMTIsIDIwMDkg YXQgMTI6NTAgUE0sIEpvaGFubmVzIEhhY2htYW5uIA0KPj4gamgzODh+IX5jb3JuZWxsLmVkdSA8 b3duZXItY2hlbWlzdHJ5IH4gY2NsLm5ldD4gd3JvdGU6DQo+PiANCj4+IA0KPj4gDQo+PiBTZW50 IHRvIENDTCBieTogIkpvaGFubmVzIEhhY2htYW5uIiBbamgzODhdKltjb3JuZWxsLmVkdV0NCj4+ IERlYXIgWXV0YW8sDQo+PiANCj4+IHNvdW5kcyB0byBtZSBsaWtlIHlvdSBtaWdodCBoYXZlIGxh bmRlZCBvbiBhbiANCj4+IGVsZWN0cm9uaWMgaW5zdGFiaWxpdHkgdGhlDQo+PiBmaXJzdCB0aW1l LiBTQ0YgZm9yICh0cmFuc2l0aW9uLSltZXRhbCBjb21wb3VuZHMgY2FuIGJlIA0KPj4gdmVyeSBo YXJkIHRvDQo+PiBjb252ZXJnZS4gVHJ5IFNUQUJMRT1PUFQgc3RhcnRpbmcgZnJvbSB5b3VyIG9y aWdpbmFsIA0KPj4gY2FsYyB3aXRob3V0IHRoZQ0KPj4gb3JiaXRhbCBzd2FwIGFuZCBzZWUgd2hl dGhlciB0aGF0IGxvd2VycyB0aGUgZW5lcmd5IChpbiANCj4+IHRoYXQgY2FzZSwgeW91ciBzd2Fw DQo+PiBoYXMgaW50cm9kdWNlZCBzb21lIG1peGluZy9zeW1tZXRyeSBicmVha2luZyBhbmQgbGVk IHRvIA0KPj4gYSBtb3JlIHN0YWJsZQ0KPj4gc3RhdGUpLiBZb3UgY2FuIGNoZWNrIHRoZSBTMiB2 YWx1ZSBvZiB5b3VyIHR3byByZXN1bHRzIA0KPj4gdG8gc2VlLCB3aGV0aGVyIHlvdXINCj4+IHN0 YXRlIGhhcyBjaGFuZ2VkLiBZb3UgbWlnaHQgYWxzbyB3YW50IHRvIGNoZWNrIHlvdXIgDQo+PiBT Q0YgY29udmVyZ2VuY2UNCj4+IHRocmVzaG9sZCBhbmQgREZUIGdyaWQgKGFsdGhvdWdoIGl0IHNo b3VsZCBub3QgbWFrZSBhIA0KPj4gZGlmZmVyZW5jZSBvZiAyMG1IKS4NCj4+IA0KPj4gR2VuZXJh bGx5LCBzd2FwcGluZyB0aGUgaGlnaGVzdCB0d28gSE9NT3Mgc2hvdWxkIG5vdCANCj4+IGNoYW5n ZSB0aGUgZW5lcmd5IGF0DQo+PiBhbGwsIGJ1dCBtYXliZSB5b3UgbWVudCB0aGUgSE9NTy1MVU1P IHBhaXI/IEEgdmFuaXNoaW5nIA0KPj4gSE9NTy1MVU1PIGdhcA0KPj4gaW5kaWNhdGVzIGEgc3lz dGVtIHdpdGggbm9uZHluYW1pYyBjb3JyZWxhdGlvbiwgYW5kIHlvdSANCj4+IG1pZ2h0IG5vdCB3 YW50IHRvDQo+PiB1c2UgYSBzaW5nbGUgcmVmZXJlbmNlIG1ldGhvZCBsaWtlIERGVCBpbiB0aGUg Zmlyc3QgcGxhY2UuDQo+PiANCj4+IEhvcGUgdGhhdCBoZWxwcy4gQmVzdA0KPj4gDQo+PiBKb2hh bm5lcw0KPj4gDQo+PiAtLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0NCj4+IEpvaGFubmVzIEhhY2htYW5uDQo+PiANCj4+IENoYW4g UmVzZWFyY2ggR3JvdXANCj4+IDE0MEQgQmFrZXIgTGFib3JhdG9yeQ0KPj4gRGVwYXJ0bWVudCBv ZiBDaGVtaXN0cnkgYW5kIENoZW1pY2FsIEJpb2xvZ3kNCj4+IENvcm5lbGwgVW5pdmVyc2l0eQ0K Pj4gSXRoYWNhLCBOWSAxNDg1My0xMzAxDQo+PiBVU0ENCj4+IC0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLQ0KPj4gDQo+PiANCj4+ IA0KPj4gDQo+PiA+IC0tLS0tT3JpZ2luYWwgTWVzc2FnZS0tLS0tDQo+PiA+IEZyb206IG93bmVy LWNoZW1pc3RyeStqaDM4OD09Y29ybmVsbC5lZHUtLi1jY2wubmV0DQo+PiA+IFttYWlsdG86b3du ZXItY2hlbWlzdHJ5K2poMzg4IA0KPj4gPG1haWx0bzpvd25lci1jaGVtaXN0cnklMkJqaDM4OD4g PT1jb3JuZWxsLmVkdS0uLWNjbC5uZXRdIE9uIEJlaGFsZg0KPj4gPiBPZiBZdXRhbyBZdWUgWXV0 YW8uWXVlIywjZ21haWwuY29tDQo+PiA+IFNlbnQ6IFRodXJzZGF5LCBNYXJjaCAxMiwgMjAwOSAx MDo1NSBBTQ0KPj4gPiBUbzogSGFjaG1hbm4sIEpvaGFubmVzDQo+PiA+IFN1YmplY3Q6IENDTDpH OiAoY29ycmVjdGlvbikgRW5lcmd5IGNoYW5nZSB1cG9uIHN3YXBwaW5nIHR3bw0KPj4gPiBvcmJp dGFscyBpbiBHYXVzc2lhbiA5OA0KPj4gPg0KPj4gPg0KPj4gPiBTZW50IHRvIENDTCBieTogIll1 dGFvICBZdWUiIFtZdXRhby5ZdWUtIC1nbWFpbC5jb21dIChzb3JyeQ0KPj4gPiB0aGUgZW5lcmd5 IGNoYW5nZXMgYXJlIDAuMDIgYS51LiwgTk9UIDAuMiBhLnUuKQ0KPj4gPg0KPj4gPiBEZWFyIEFs bCwNCj4+ID4NCj4+ID4gSSBoYXZlIGEgc3VjY2Vzc2Z1bCBHOTggc2luZ2xlIHBvaW50IGNhbGN1 bGF0aW9uDQo+PiA+IChVQkxZUC82LTMxRyopIG9uIGEgbWV0YWwtY29udGFpbmluZyBzeXN0ZW0g b2YgYXJvdW5kIDcwDQo+PiA+IGF0b21zLiBJIHVzZSB0aGUgcmVzdWx0IE1PcyBhcyBpbml0aWFs IGd1ZXNzLCBidXQgc3dhcHBlZCB0aGUNCj4+ID4gdHdvIGhpZ2hlc3Qgb2NjdXBpZWQgYmV0YSBv cmJpdGFscyAod2hpY2ggYXJlIHN1cHBvc2VkIHRvIGJlDQo+PiA+IGhpZ2hseSBjb21wZXRpbmcg d2l0aCBlYWNoIG90aGVyKSB1cG9uIHJlYWRpbmcgaW4gdGhlIGluaXRpYWwNCj4+ID4gZ3Vlc3Ms IHRvIGRvIGFub3RoZXIgRzk4IHNpbmdsZSBwb2ludCBjYWxjdWxhdGlvbiBvbiB0aGUgc2FtZQ0K Pj4gPiBzeXN0ZW0uIEkgdGhlbiBhcnJpdmVkIGF0IGEgc29sdXRpb24gdGhhdCwgdGhlIGZyb250 aWVyDQo+PiA+IG9yYml0YWxzIGFyZSBhbG1vc3QgaWRlbnRpY2FsIHRvIHRoZSBvcmlnaW5hbCBz b2x1dGlvbg0KPj4gPiBpbmNsdWRpbmcgdGhlIG9yZGVyaW5nIG9mIHRoZSBiZXRhIG9yYml0YWxz LCB3aGlsZSB0aGUgc2luZ2xlDQo+PiA+IHBvaW50IGVuZXJneSBpcyAwLjAyIGEudS4gbG93ZXIh DQo+PiA+DQo+PiA+IFNpbWlsYXIgY2FsY3VsYXRpb25zIHdhcyBkb25lIHdpdGggVUJQVzkxLzYt MzFHKiwgYW5kIGFnYWluDQo+PiA+IHRoZSBvcmJpdGFscyBnbyBiYWNrIHRvIG9yaWdpbmFsIG9y ZGVyaW5nLCBidXQgdGhlIHNpbmdsZQ0KPj4gPiBwb2ludCBlbmVyZ3kgaXMgMC4wMiBhLnUuIGhp Z2hlciBub3chDQo+PiA+DQo+PiA+IEFueWJvZHkgaGF2ZSBhbnkgaWRlYSBhYm91dCB0aG9zZSBl bmVyZ3kgY2hhbmdlcz8NCj4+ID4NCj4+ID4gVGhhbmtzIGEgbG90IGFuZCB3aXNoIGV2ZXJ5Ym9k eSBhIG5pY2UgZGF5IQ0KPj4gPg0KPj4gPiAtWXV0YW8gWXVlDQo+PiA+DQo+PiA+DQo+PiA+DQo+ PiA+IC09IFRoaXMgaXMgYXV0b21hdGljYWxseSBhZGRlZCB0byBlYWNoIG1lc3NhZ2UgYnkgdGhl IG1haWxpbmcNCj4+ID4gc2NyaXB0ID0tIFRvIHJlY292ZXIgdGhlIGVtYWlsIGFkZHJlc3Mgb2Yg dGhlIGF1dGhvciBvZiB0aGUNCj4+ID4gbWVzc2FnZSwgcGxlYXNlIGNoYW5nZSB0aGUgc3RyYW5n ZSBjaGFyYWN0ZXJzIG9uIHRoZSB0b3AgbGluZQ0KPj4gPiB0byB0aGUgLS4tIHNpZ24uIFlvdSBj YW4gYWxzbyBsb29rIHVwIHRoZSANCj4+IFgtT3JpZ2luYWwtRnJvbTogbGluZQ0KPj4gDQo+PiA+ IGluIHRoZSBtYWlsIGhlYWRlci4+IENvbmZlcmVuY2VzOg0KPj4gDQo+PiA+IGh0dHA6Ly9zZXJ2 ZXIuY2NsLm5ldC9jaGVtaXN0cnkvYW5ub3VuY2VtZW50cy9jb25mZXJlbmNlcy8+DQo+PiA+DQo+ PiANCj4+IA0KPj4gDQo+PiAtPSBUaGlzIGlzIGF1dG9tYXRpY2FsbHkgYWRkZWQgdG8gZWFjaCBt ZXNzYWdlIGJ5IHRoZSANCj4+IG1haWxpbmcgc2NyaXB0ID0tDQo+PiANCj4+IA0KPj4gDQo+PiBF LW1haWwgdG8gc3Vic2NyaWJlcnM6IENIRU1JU1RSWSB+IGNjbC5uZXQgb3IgdXNlOj4gDQo+PiBF LW1haWwgdG8gYWRtaW5pc3RyYXRvcnM6IENIRU1JU1RSWS1SRVFVRVNUIH4gY2NsLm5ldCBvciB1 c2U+IENvbmZlcmVuY2VzOiANCj4+IGh0dHA6Ly9zZXJ2ZXIuY2NsLm5ldC9jaGVtaXN0cnkvYW5u b3VuY2VtZW50cy9jb25mZXJlbmNlcy8NCj4+IA0KPj4gU2VhcmNoIE1lc3NhZ2VzOiANCj4+IGh0 dHA6Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvc2VhcmNoY2NsL2luZGV4LnNodG1sPiANCj4+IA0K Pj4gDQo+PiANCj4+IA0KPj4NCj4gDQo+IA0KPiANCj4gLT0gVGhpcyBpcyBhdXRvbWF0aWNhbGx5 IGFkZGVkIHRvIGVhY2ggbWVzc2FnZSBieSB0aGUgbWFpbGluZyBzY3JpcHQgPS0NCj4gVG8gcmVj b3ZlciB0aGUgZW1haWwgYWRkcmVzcyBvZiB0aGUgYXV0aG9yIG9mIHRoZSBtZXNzYWdlLCBwbGVh c2UgY2hhbmdlDQo+IHRoZSBzdHJhbmdlIGNoYXJhY3RlcnMgb24gdGhlIHRvcCBsaW5lIHRvIHRo ZSBAIHNpZ24uIFlvdSBjYW4gYWxzbw0KPiBsb29rIHVwIHRoZSBYLU9yaWdpbmFsLUZyb206IGxp bmUgaW4gdGhlIG1haWwgaGVhZGVyLg0KPiANCj4gRS1tYWlsIHRvIHN1YnNjcmliZXJzOiBDSEVN SVNUUllAY2NsLm5ldCBvciB1c2U6DQo+ICAgICAgaHR0cDovL3d3dy5jY2wubmV0L2NnaS1iaW4v Y2NsL3NlbmRfY2NsX21lc3NhZ2UNCj4gDQo+IEUtbWFpbCB0byBhZG1pbmlzdHJhdG9yczogQ0hF TUlTVFJZLVJFUVVFU1RAY2NsLm5ldCBvciB1c2UNCj4gICAgICBodHRwOi8vd3d3LmNjbC5uZXQv Y2dpLWJpbi9jY2wvc2VuZF9jY2xfbWVzc2FnZQ0KPiANCj4gU3Vic2NyaWJlL1Vuc3Vic2NyaWJl OiANCj4gICAgICBodHRwOi8vd3d3LmNjbC5uZXQvY2hlbWlzdHJ5L3N1Yl91bnN1Yi5zaHRtbA0K PiANCj4gQmVmb3JlIHBvc3RpbmcsIGNoZWNrIHdhaXQgdGltZSBhdDogaHR0cDovL3d3dy5jY2wu bmV0DQo+IA0KPiBKb2I6IGh0dHA6Ly93d3cuY2NsLm5ldC9qb2JzIA0KPiBDb25mZXJlbmNlczog aHR0cDovL3NlcnZlci5jY2wubmV0L2NoZW1pc3RyeS9hbm5vdW5jZW1lbnRzL2NvbmZlcmVuY2Vz Lw0KPiANCj4gU2VhcmNoIE1lc3NhZ2VzOiBodHRwOi8vd3d3LmNjbC5uZXQvY2hlbWlzdHJ5L3Nl YXJjaGNjbC9pbmRleC5zaHRtbA0KPiANCj4gSWYgeW91ciBtYWlsIGJvdW5jZXMgZnJvbSBDQ0wg d2l0aCA1LjcuMSBlcnJvciwgY2hlY2s6DQo+ICAgICAgaHR0cDovL3d3dy5jY2wubmV0L3NwYW1t ZXJzLnR4dA0KPiANCj4gUlRGSTogaHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9hYm91dGNj bC9pbnN0cnVjdGlvbnMvDQo+IA0KPg== From owner-chemistry@ccl.net Sun Mar 22 16:34:00 2009 From: "Vladimir Chupakhin chupvl^^^gmail.com" To: CCL Subject: CCL: PASS source Message-Id: <-38897-090322161055-925-vtWbBYciVCbXBg/QELHZqA .. server.ccl.net> X-Original-From: Vladimir Chupakhin Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 22 Mar 2009 23:09:48 +0300 MIME-Version: 1.0 Sent to CCL by: Vladimir Chupakhin [chupvl-*-gmail.com] http://www.ccl.net/cca/software/UNIX/pass/overview.shtml here is the PASS page in CCL Vladimir Chupakhin nathanel weill naweill:_:gmail.com wrote: > Sent to CCL by: "nathanel weill" [naweill**gmail.com] > Dear CCLers, > I would like to use PASS program for cavity detection. On the publication, it is mentionned that the source code should be freely avilable on ccl software repository. Unfortunately, I did nit find it... > Is someone still have the source code? > Thanks > Nathanael Weill> > > > From owner-chemistry@ccl.net Sun Mar 22 19:23:00 2009 From: "Yutao Yue yutao.yue%x%gmail.com" To: CCL Subject: CCL:G: (correction) Energy change upon swapping two orbitals in Gaussian 98 Message-Id: <-38898-090322192148-32176-KTChv6AzWioYzKZ4lOnbVg(-)server.ccl.net> X-Original-From: Yutao Yue Content-Type: multipart/alternative; boundary=0016364edc541914410465bd698b Date: Sun, 22 Mar 2009 19:21:33 -0400 MIME-Version: 1.0 Sent to CCL by: Yutao Yue [yutao.yue_+_gmail.com] --0016364edc541914410465bd698b Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Thanks dear friend, I've done what you suggested. The G98 job just got executed and finished, and arrived at a result that's almost identical to the swapped result (with lower energy)! I didn't use Guess=Mix and the symmetry doesn't seem to be a problem, since the structure is highly asymmetric and the point group is actually C1 through all calculations. What also happened is that, if I use the swapped result as initial guess, to do exactly the same SCF calculation using Guess=Read (NOT swapping back the orbitals), I arrived at another solution with an energy higher than the "swapped solution" but lower than the original solution. Ideally this should not happen because it starts with a good initial guess (with lower energy) and finishes at a bad solution (higher energy). It seems that this SCF is extremely sensitive, any minor change is sufficient to lead to a different solution. But I'm very curious what could be the reason? The iron? At least the frontier orbital energies don't seem to be very close: Energy E=-3295.07657288 NBO Fe Q=1.46819 S=3.67069 S**2 guess= 6.0137 6.0163 166 -0.02694 167 0.00934 Alpha HOMO is MO # 167 168 0.01592 161 -0.02639 162 0.00532 163 0.01207 Beta HOMO is MO # 163 164 0.01835 Best, Yutao On Fri, Mar 13, 2009 at 3:47 AM, Johannes Hachmann jh388 a cornell.edu < owner-chemistry__ccl.net> wrote: > > Sent to CCL by: "Johannes Hachmann" [jh388/a\cornell.edu] > Dear Yutao, > > it's hard to say what exactly is going on without a closer look, but if the > calc doesn't take too long, try something like > > # UBLYP/6-31g(d) POP=FULL GFPRINT GFOLDPRINT SYMM=LOOSE GUESS=READ > INT=ULTRAFINE STABLE=OPT > > That will take care of potential threshold and instability issues and you > can compare the result to your swap result. Did you use GUESS=MIX in your > very first calc? If not, a high symmetry guess might have led you to an > instability. I am however a bit surprised that a swap within the occupied > orbs helped... > > Best > > Johannes > > --------------------------------------------------------------- > Johannes Hachmann > > Chan Research Group > 140D Baker Laboratory > Department of Chemistry and Chemical Biology > Cornell University > Ithaca, NY 14853-1301 > USA > --------------------------------------------------------------- > > > -----Original Message----- > > From: owner-chemistry+jh388==cornell.edu-,-ccl.net > > [mailto:owner-chemistry+jh388 ==cornell.edu-,- > ccl.net] On Behalf > > Of Yutao Yue yutao.yue:-:gmail.com > > Sent: Thursday, March 12, 2009 3:16 PM > > To: Hachmann, Johannes > > Subject: CCL:G: (correction) Energy change upon swapping two > > orbitals in Gaussian 98 > > > > Thank you very much Johannes, I did swap the two highest > > OCCUPIED beta orbitals. I was also doubting that the original > > solution was not stable. I compared the solutions before and > > after swapping, the MO compositions are almost identical for > > frontier orbitals, and only some minor differences for some > > deeper orbitals. Plus, the S2 values, the NBO charges and > > spins of some characteristic atoms (metal, etc) are almost > > exactly the same, up to quite a few digits. > > > > On the other hand, although with highly similar MO > > compositions, the MO energy themselves are fairly different > > through all MOs including the deepest, e.g., the difference > > for a single MO is on the order of 0.01 a.u.. > > > > By the way, I used the default SCF convergence level (which > > is equivalent to conver=4). But I guess that's far from > > introducing errors of this magnitude right? > > > > I wonder is it possible that Gaussian does something > > artificial (and arbitrary? because in one case energy went up > > and the other case it went down) to the MO energies, once the > > initial guess swapping is introduced? > > > > Regards, > > Yutao > > > > > > On Thu, Mar 12, 2009 at 12:50 PM, Johannes Hachmann > > jh388~!~cornell.edu wrote: > > > > > > > > Sent to CCL by: "Johannes Hachmann" [jh388]*[cornell.edu] > > Dear Yutao, > > > > sounds to me like you might have landed on an > > electronic instability the > > first time. SCF for (transition-)metal compounds can be > > very hard to > > converge. Try STABLE=OPT starting from your original > > calc without the > > orbital swap and see whether that lowers the energy (in > > that case, your swap > > has introduced some mixing/symmetry breaking and led to > > a more stable > > state). You can check the S2 value of your two results > > to see, whether your > > state has changed. You might also want to check your > > SCF convergence > > threshold and DFT grid (although it should not make a > > difference of 20mH). > > > > Generally, swapping the highest two HOMOs should not > > change the energy at > > all, but maybe you ment the HOMO-LUMO pair? A vanishing > > HOMO-LUMO gap > > indicates a system with nondynamic correlation, and you > > might not want to > > use a single reference method like DFT in the first place. > > > > Hope that helps. Best > > > > Johannes > > > > --------------------------------------------------------------- > > Johannes Hachmann > > > > Chan Research Group > > 140D Baker Laboratory > > Department of Chemistry and Chemical Biology > > Cornell University > > Ithaca, NY 14853-1301 > > USA > > --------------------------------------------------------------- > > > > > > > > > > > -----Original Message----- > > > From: owner-chemistry+jh388==cornell.edu-.-ccl.net > > > [mailto:owner-chemistry+jh388 > > > > ==cornell.edu-.-ccl.net] On Behalf > > > Of Yutao Yue Yutao.Yue#,#gmail.com > > > Sent: Thursday, March 12, 2009 10:55 AM > > > To: Hachmann, Johannes > > > Subject: CCL:G: (correction) Energy change upon swapping two > > > orbitals in Gaussian 98 > > > > > > > > > Sent to CCL by: "Yutao Yue" [Yutao.Yue- -gmail.com] (sorry > > > the energy changes are 0.02 a.u., NOT 0.2 a.u.) > > > > > > Dear All, > > > > > > I have a successful G98 single point calculation > > > (UBLYP/6-31G*) on a metal-containing system of around 70 > > > atoms. I use the result MOs as initial guess, but swapped the > > > two highest occupied beta orbitals (which are supposed to be > > > highly competing with each other) upon reading in the initial > > > guess, to do another G98 single point calculation on the same > > > system. I then arrived at a solution that, the frontier > > > orbitals are almost identical to the original solution > > > including the ordering of the beta orbitals, while the single > > > point energy is 0.02 a.u. lower! > > > > > > Similar calculations was done with UBPW91/6-31G*, and again > > > the orbitals go back to original ordering, but the single > > > point energy is 0.02 a.u. higher now! > > > > > > Anybody have any idea about those energy changes? > > > > > > Thanks a lot and wish everybody a nice day! > > > > > > -Yutao Yue > > > > > > > > > > > > -= This is automatically added to each message by the mailing > > > script =- To recover the email address of the author of the > > > message, please change the strange characters on the top line > > > to the -.- sign. You can also look up the > > X-Original-From: line > > > > > in the mail header.> Conferences: > > > > > http://server.ccl.net/chemistry/announcements/conferences/> > > > > > > > > > > > -= This is automatically added to each message by the > > mailing script =- > > > > > > > > E-mail to subscribers: CHEMISTRY ~ ccl.net or use:> > > E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use> > Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > Search Messages: > > http://www.ccl.net/chemistry/searchccl/index.shtml> > > --0016364edc541914410465bd698b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thanks dear friend, I've done what you suggested. The G98 job just got = executed=20 and finished, and arrived at a result that's almost identical to the sw= apped=20 result (with lower energy)!

I didn't use Guess=3DMix and the sym= metry=20 doesn't seem to be a problem, since the structure is highly asymmetric = and the=20 point group is actually C1 through all calculations.

What also happe= ned=20 is that, if I use the swapped result as initial guess, to do exactly the sa= me=20 SCF calculation using Guess=3DRead (NOT swapping back the orbitals), I arri= ved at=20 another solution with an energy higher than the "swapped solution"= ; but lower=20 than the original solution. Ideally this should not happen because it start= s=20 with a good initial guess (with lower energy) and finishes at a bad solutio= n=20 (higher energy).

It seems that this SCF is extremely sensitive, any = minor=20 change is sufficient to lead to a different solution. But I'm very curi= ous what=20 could be the reason? The iron? At least the frontier orbital energies don&#= 39;t seem=20 to be very close:
=A0
Energy=A0=A0=A0=A0=A0 E=3D-3295.07657288
NB= O Fe=A0=A0=A0=A0=A0 Q=3D1.46819=20 S=3D3.67069
S**2=A0 guess=3D 6.0137=A0 6.0163

166=A0 -0.02694167=A0=20 0.00934
Alpha HOMO is MO #=A0 167
168=A0 0.01592

161=A0=20 -0.02639
162=A0 0.00532
163=A0 0.01207
Beta HOMO is MO #=A0 163 164=A0=20 0.01835


Best,
Yutao

On Fri= , Mar 13, 2009 at 3:47 AM, Johannes Hachmann jh388 a cornell.edu <owner-chemistry__ccl.net> wrote:

Sent to CCL by: "Johannes Hachmann" [jh388/a\cornell.edu]
Dear Yutao,

it's hard to say what exactly is going on without a closer look, but if= the
calc doesn't take too long, try something like

# UBLYP/6-31g(d) POP=3DFULL GFPRINT GFOLDPRINT SYMM=3DLOOSE GUESS=3DREAD INT=3DULTRAFINE STABLE=3DOPT

That will take care of potential threshold and instability issues and you can compare the result to your swap result. Did you use GUESS=3DMIX in your=
very first calc? If not, a high symmetry guess might have led you to an
instability. I am however a bit surprised that a swap within the occupied orbs helped...

Best

Johannes

---------------------------------------------------------------
Johannes Hachmann

Chan Research Group
140D Baker Laboratory
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853-1301
USA
---------------------------------------------------------------

> -----Original Message-----
> From: owner-chemistry+jh388=3D=3Dcornell.edu-,-ccl.net
> [mailto:owner-chemistry+jh3= 88=3D=3Dcornell.edu-,-ccl.= net] On Behalf
> Of Yutao Yue yutao.yue:-:gmail.com
> Sent: Thursday, March 12, 2009 3:16 PM
> To: Hachmann, Johannes
> Subject: CCL:G: (correction) Energy change upon swapping two
> orbitals in Gaussian 98
>
> Thank you very much Johannes, I did swap the two highest
> OCCUPIED beta orbitals. I was also doubting that the original
> solution was not stable. I compared the solutions before and
> after swapping, the MO compositions are almost identical for
> frontier orbitals, and only some minor differences for some
> deeper orbitals. Plus, the S2 values, the NBO charges and
> spins of some characteristic atoms (metal, etc) are almost
> exactly the same, up to quite a few digits.
>
> On the other hand, although with highly similar MO
> compositions, the MO energy themselves are fairly different
> through all MOs including the deepest, e.g., the difference
> for a single MO is on the order of 0.01 a.u..
>
> By the way, I used the default SCF convergence level (which
> is equivalent to conver=3D4). But I guess that's far from
> introducing errors of this magnitude right?
>
> I wonder is it possible that Gaussian does something
> artificial (and arbitrary? because in one case energy went up
> and the other case it went down) to the MO energies, once the
> initial guess swapping is introduced?
>
> Regards,
> Yutao
>
>
> On Thu, Mar 12, 2009 at 12:50 PM, Johannes Hachmann
> jh388~!~cornell.edu <owner-chemistry ~ ccl.n= et> wrote:
>
>
>
> =A0 =A0 =A0 Sent to CCL by: "Johannes Hachmann" [jh388]*[cornell.edu]
> =A0 =A0 =A0 Dear Yutao,
>
> =A0 =A0 =A0 sounds to me like you might have landed on an
> electronic instability the
> =A0 =A0 =A0 first time. SCF for (transition-)metal compounds can be > very hard to
> =A0 =A0 =A0 converge. Try STABLE=3DOPT starting from your original
> calc without the
> =A0 =A0 =A0 orbital swap and see whether that lowers the energy (in > that case, your swap
> =A0 =A0 =A0 has introduced some mixing/symmetry breaking and led to > a more stable
> =A0 =A0 =A0 state). You can check the S2 value of your two results
> to see, whether your
> =A0 =A0 =A0 state has changed. You might also want to check your
> SCF convergence
> =A0 =A0 =A0 threshold and DFT grid (although it should not make a
> difference of 20mH).
>
> =A0 =A0 =A0 Generally, swapping the highest two HOMOs should not
> change the energy at
> =A0 =A0 =A0 all, but maybe you ment the HOMO-LUMO pair? A vanishing > HOMO-LUMO gap
> =A0 =A0 =A0 indicates a system with nondynamic correlation, and you > might not want to
> =A0 =A0 =A0 use a single reference method like DFT in the first place.=
>
> =A0 =A0 =A0 Hope that helps. Best
>
> =A0 =A0 =A0 Johannes
>
> =A0 =A0 =A0 ----------------------------------------------------------= -----
> =A0 =A0 =A0 Johannes Hachmann
>
> =A0 =A0 =A0 Chan Research Group
> =A0 =A0 =A0 140D Baker Laboratory
> =A0 =A0 =A0 Department of Chemistry and Chemical Biology
> =A0 =A0 =A0 Cornell University
> =A0 =A0 =A0 Ithaca, NY 14853-1301
> =A0 =A0 =A0 USA
> =A0 =A0 =A0 ----------------------------------------------------------= -----
>
>
>
>
> =A0 =A0 =A0 > -----Original Message-----
> =A0 =A0 =A0 > From: owner-chemistry+jh388=3D=3Dcornell.edu-.-ccl.net
> =A0 =A0 =A0 > [mailto:ow= ner-chemistry+jh388
> <mailto:owner-chemistr= y%2Bjh388> =3D=3Dcornell.edu-.-ccl.net] On Behalf
> =A0 =A0 =A0 > Of Yutao Yue Yutao.Yue#,#gmail.com
> =A0 =A0 =A0 > Sent: Thursday, March 12, 2009 10:55 AM
> =A0 =A0 =A0 > To: Hachmann, Johannes
> =A0 =A0 =A0 > Subject: CCL:G: (correction) Energy change upon swapp= ing two
> =A0 =A0 =A0 > orbitals in Gaussian 98
> =A0 =A0 =A0 >
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > Sent to CCL by: "Yutao =A0Yue" [Yutao.Yue- = -gmail.com] (sorry
> =A0 =A0 =A0 > the energy changes are 0.02 a.u., NOT 0.2 a.u.)
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > Dear All,
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > I have a successful G98 single point calculation
> =A0 =A0 =A0 > (UBLYP/6-31G*) on a metal-containing system of around= 70
> =A0 =A0 =A0 > atoms. I use the result MOs as initial guess, but swa= pped the
> =A0 =A0 =A0 > two highest occupied beta orbitals (which are suppose= d to be
> =A0 =A0 =A0 > highly competing with each other) upon reading in the= initial
> =A0 =A0 =A0 > guess, to do another G98 single point calculation on = the same
> =A0 =A0 =A0 > system. I then arrived at a solution that, the fronti= er
> =A0 =A0 =A0 > orbitals are almost identical to the original solutio= n
> =A0 =A0 =A0 > including the ordering of the beta orbitals, while th= e single
> =A0 =A0 =A0 > point energy is 0.02 a.u. lower!
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > Similar calculations was done with UBPW91/6-31G*, and= again
> =A0 =A0 =A0 > the orbitals go back to original ordering, but the si= ngle
> =A0 =A0 =A0 > point energy is 0.02 a.u. higher now!
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > Anybody have any idea about those energy changes?
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > Thanks a lot and wish everybody a nice day!
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > -Yutao Yue
> =A0 =A0 =A0 >
> =A0 =A0 =A0 >
> =A0 =A0 =A0 >
> =A0 =A0 =A0 > -=3D This is automatically added to each message by t= he mailing
> =A0 =A0 =A0 > script =3D- To recover the email address of the autho= r of the
> =A0 =A0 =A0 > message, please change the strange characters on the = top line
> =A0 =A0 =A0 > to the -.- sign. You can also look up the
> X-Original-From: line
>
> =A0 =A0 =A0 > in the mail header.> Conferences:
>
> =A0 =A0 =A0 > http://server.ccl.net/chemistry/announc= ements/conferences/>
> =A0 =A0 =A0 >
>
>
>
> =A0 =A0 =A0 -=3D This is automatically added to each message by the > mailing script =3D-
>
>
>
> =A0 =A0 =A0 E-mail to subscribers: CHEMISTRY ~ ccl.net or use:>
> =A0 =A0 =A0 E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use> =A0 Conferences: > http://server.ccl.net/chemistry/announcements/conference= s/
>
> =A0 =A0 =A0 Search Messages:
> http://www.ccl.net/chemistry/searchccl/index.shtml>
>
>
>
>
>



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY__ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST__ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--0016364edc541914410465bd698b--