From owner-chemistry@ccl.net Tue Jan 1 01:39:01 2008 From: "Guanna Li gnli. a .dicp.ac.cn" To: CCL Subject: CCL: =?gb2312?B?UmU6IENDTDpHOlJlOiBDQ0w6RzogQ0NMo7pHYXVzc2lhbiBzb2x2ZW50IG1vZGVs?= Message-Id: <-35953-071228220035-23299-eweoPQ4mxV9h+Dmg60VHBA a server.ccl.net> X-Original-From: "Guanna Li" Content-Transfer-Encoding: base64 Content-Type: text/plain; charset="gb2312" Date: Sat, 29 Dec 2007 11:01:32 +0800 Mime-Version: 1.0 Sent to CCL by: "Guanna Li" [gnli+*+dicp.ac.cn] RGVhciBJbW1hbnVlbCwNCiAgICAgVGhhbmsgeW91IHZlcnkgbXVjaCENCiAgICAgY291bGQgeW91 IG9yIG90aGVyIHBlb3BsZSBjYW4gdGVsbCBtZSBob3cgdG8gZ2V0IHRoZSBrZXl3b3JkICdFUFMn ICdSU09MVicgJ0RFTlNJVFknICdFUFNJTkYnIGluIHRoZSBTQ1JGIG9wdGlvbj8gYmVjYXVzZSBJ IHRoaW5rIHdlIHNob3VsZCBzZXQgdGhlc2UgdmFsdWVzIGZvciBkZWZpbmluZyB0aGUgc29sdmVu dCBtb3JlIGV4YWN0bHkuDQoNCi0tLS0tLS0tLS0tLS0tLS0tLQkJCQkgDQpHdWFubmEgTGkNCjIw MDctMTItMjkNCkJlc3Qgd2lzaGVzICAgIA0KVGVsOiArODYtNDExLTg0MzcgOTMwMg0KRW1haWw6 IGdubGlAZGljcC5hYy5jbg0KDQotLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tDQpGcm9tOiBpbW1hbnVlbCBmZW5nIGZlbmcuaW1tYW51 ZWwsLGdtYWlsLmNvbQ0KVGltZTogMjAwNy0xMi0yNyAyMzoxMjowOA0KUmVjZWl2ZXI6IExpLCBH dWFubmEgLWlkIzNkdi0NClN1YmplY3Q6IENDTDpHOlJlOiBDQ0w6RzogQ0NMo7pHYXVzc2lhbiBz b2x2ZW50IG1vZGVsDQoNClRoZXJlIGlzIGEga2V5d29yZCIgc29sdmVudCIgZm9yIGRpZmZlcmVu dCBzb2x2ZW50LCBsaWtlIHNvbHZlbnQ9aDJvIG9yDQpzb2x2ZW50ID1jaDNjaDJvaCwgcmVmZXIg dG8gcGFnZSAxNTcgb2YgMDMgbWFudWFsDQoNCkJlc3QsDQoNCkltbWFudWVsDQoNCg0KMjAwNy8x Mi8yNSwgR3Vhbm5hIExpIGdubGkjI2RpY3AuYWMuY24gPG93bmVyLWNoZW1pc3RyeSpjY2wubmV0 PjoNCj4NCj4NCj4gU2VudCB0byBDQ0wgYnk6ICJHdWFubmEgTGkiIFtnbmxpLSQtZGljcC5hYy5j bl0NCj4gICBEZWFyIGFsbCwNCj4gICAgIE5vdyBJIHdhbnQgdG8gc2ltdWxhdGUgc29sdmVudCBz eXN0ZW0gYnkgR2F1c3NpYW4wMywgYnV0IHRoZSBzb2x2ZW50DQo+IGlzIGFsY29ob2wgbm90IHdh dGVyLCB3aGljaCBwYXJhbWV0ZXIgSSBoYXZlIHRvIHNldCBpbiB0aGUgaW5wdXQgZmlsZSA/DQo+ ICAgICBjb3VsZCBhbnlvbmUgY2FuIGdpdmUgbWUgYW4gZXhhbXBsZSA/DQo+ICAgICBUaGFuayB5 b3UgdmVyeSBtdWNoIQ0KPg0KPiAtLS0tLS0tLS0tLS0tLQ0KPiAyMDA3LTEyLTI1DQo+IEJlc3Qg d2lzaGVzDQo+DQo+IEd1YW5uYSBMaQ0KPg0KPiBTdGF0ZSBLZXkgTGFib3JhdG9yeSBvZiBDYXRh bHlzaXMNCj4gRGFsaWFuIEluc3RpdHV0ZSBvZiBDaGVtaWNhbCBQaHlzaWNzDQo+IENoaW5lc2Ug QWNhZGVteSBvZiBTY2llbmNlcw0KPg0KPiA0NTcgWmhvbmdzaGFuIFJvYWQsIERhbGlhbiAxMTYw MjMsIENoaW5hDQo+DQo+IFRlbDogKzg2LTQxMS04NDM3IDkzMDINCj4gRW1haWw6IGdubGl+IX5k aWNwLmFjLmNuPg0KPg0KPg0KDQpObyB2aXJ1cyBmb3VuZCBpbiB0aGlzIGluY29taW5nIG1lc3Nh Z2UuDQpDaGVja2VkIGJ5IEFWRyBGcmVlIEVkaXRpb24uIA0KVmVyc2lvbjogNy41LjUxNiAvIFZp cnVzIERhdGFiYXNlOiAyNjkuMTcuMTEvMTIwMCAtIFJlbGVhc2UgRGF0ZTogMjAwNy0xMi0yNyAx MzozNA0K From owner-chemistry@ccl.net Tue Jan 1 02:26:01 2008 From: "Guanna Li gnli(~)dicp.ac.cn" To: CCL Subject: CCL: Gaussian solvent model Message-Id: <-35954-080101022422-10817-WeuvjBIBao9I3DhAA3qbAw .. server.ccl.net> X-Original-From: "Guanna Li" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Tue, 1 Jan 2008 15:24:32 +0800 Mime-Version: 1.0 Sent to CCL by: "Guanna Li" [gnli++dicp.ac.cn] Dear Immanuel, Thank you very much! could you or other people can tell me how to get the keyword 'EPS' 'RSOLV' 'DENSITY' 'EPSINF' in the SCRF option? because I think we should set these values for defining the solvent more exactly. ------------------ Guanna Li 2007-12-29 Best wishes Tel: +86-411-8437 9302 Email: gnli:_:dicp.ac.cn From owner-chemistry@ccl.net Tue Jan 1 18:11:01 2008 From: "Kirk Peterson kipeters|-|wsu.edu" To: CCL Subject: CCL: Diagonal non-adiabatic corrections using Molpro Message-Id: <-35955-080101175849-2572-fwbd616JxCCIVBSj8pwLhQ|-|server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Tue, 1 Jan 2008 14:19:25 -0800 Mime-Version: 1.0 (Apple Message framework v915) Sent to CCL by: Kirk Peterson [kipeters[]wsu.edu] Sorry, there is no way to calculate DBOC corrections with the production version of Molpro. I would suggest looking into the PSI program package for this property. regards, Kirk Peterson On Dec 31, 2007, at 9:16 AM, Ramachandrann chelat rcchelat(~)rediffmail.com wrote: > > Sent to CCL by: "Ramachandrann chelat" [rcchelat|*|rediffmail.com] > Dear CCL Friends, > Few days back I had posted one doubt regarding the energy difference > of some geometries of a HeH2^+ system using Molpro programs. > The calculation were done using CASSCF method using cc-pV5Z basis > set followed by MRCI calculations. However, I found an energy > difference in the range of .0007 to .0009 hartrees. > Later I found that the energy difference is because of the addition > of a Diagonal non adiabatic correction to the previous value. > The diagonal adiabatic corrections have added in the following way. > A Full CI calculations have done using a smaller basis set (cc-PVTZ). > This has been done by adding the nuclear kinetic energy operator to > the adiabatic hamiltonian, the term like, > > > G_alpha_alpha = , > where X represents the nuclear coordinate, Phi_alpha the adiabatic > wavefunction. The total diagonal non-adiabatic corrections to the > ground state potential energies has been obtained by summing -1/2M > * G_alpha_alpha terms(M is the atomica masse) over all of atoms. > > Can anyone of you help me to find out the Diagonal non-adiabatic > corrections by this way using molpro programs? > Can I get the correction directly from molpro output? > Thanks in advance > Ramachandran > rcchelat]![rediffmail.com > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > From owner-chemistry@ccl.net Tue Jan 1 21:44:00 2008 From: "Praveen Kumar Shrivastava praveenshrivastav]-[gmail.com" To: CCL Subject: CCL:G: what program can calculate the electrical properties of polymers Message-Id: <-35956-071231000026-16351-a4e1RSOr9LFRD2BhHkgQbg[]server.ccl.net> X-Original-From: "Praveen Kumar Shrivastava" Content-Type: multipart/alternative; boundary="----=_Part_6076_29410161.1199073375453" Date: Sun, 30 Dec 2007 19:56:15 -0800 MIME-Version: 1.0 Sent to CCL by: "Praveen Kumar Shrivastava" [praveenshrivastav,+,gmail.com] ------=_Part_6076_29410161.1199073375453 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Wei WANG It is not possible for Gaussian 03 proogram to calculate all these properties. with my best wihses and happy new year praveen On Dec 20, 2007 12:50 AM, Wei WANG wangwei(0)ciac.jl.cn < owner-chemistry,+,ccl.net> wrote: > > Sent to CCL by: "Wei WANG" [wangwei[a]ciac.jl.cn] > > Dear CCLers, > > Could you please advice me what program can calculate the electrical > properties of polymers, especially the high polymers? The electrical > properties of polymers refers to the behavior and the various physical > phenomena of polymers under the externally applied electric field, such as > polarizations, dielectric constants, dielectric losses, dielectric > breakdowns, dielectric strengths, electrostatic phenomena, conductivities. > We have been doing experiments mainly on the high polymers films, and at > present we are trying to do some calculations. Could you please tell me what > program can calculate one or some of the electrical properties of polymers? > Whether the Gaussian 03 program can calculate the polymers' electrical > properties or not? > > Best regards, > > Wei WANG> > > ------=_Part_6076_29410161.1199073375453 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dear Wei WANG
It is not possible for  Gaussian 03 proogram to calculate all these properties.
with my best wihses and happy new year
praveen
On Dec 20, 2007 12:50 AM, Wei WANG wangwei(0)ciac.jl.cn <owner-chemistry,+,ccl.net> wrote:

Sent to CCL by: "Wei  WANG" [wangwei[a]ciac.jl.cn]

Dear CCLers,

Could you please advice me what program can calculate the electrical properties of polymers, especially the high polymers? The electrical properties of polymers refers to the behavior and the various physical phenomena of polymers under the externally applied electric field, such as polarizations, dielectric constants, dielectric losses, dielectric breakdowns, dielectric strengths, electrostatic phenomena, conductivities. We have been doing experiments mainly on the high polymers films, and at present we are trying to do some calculations. Could you please tell me what program can calculate one or some of the electrical properties of polymers? Whether the Gaussian 03 program can calculate the polymers' electrical properties or not?

Best regards,

Wei WANG



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