From owner-chemistry@ccl.net Sun Aug 22 09:45:00 2010 From: "=?ISO-8859-1?Q?Jo=E3o_Henriques?= joao.henriques.32353.:.gmail.com" To: CCL Subject: CCL:G: Spin density Message-Id: <-42581-100822094303-7914-jnlS4A+kGAABFwyLtFuLwg _ server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Jo=E3o_Henriques?= Content-Type: multipart/alternative; boundary=0016363b8574a2a660048e69b50c Date: Sun, 22 Aug 2010 14:42:56 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Jo=E3o_Henriques?= [joao.henriques.32353-.-gmail.com] --0016363b8574a2a660048e69b50c Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Moumita, Electron density can be generated with gaussian and viewed with chemcraft. Type gfinput and gfprint in the gaussian route card. Specify the IOp and ru= n the calculation. Then open the ouput in chemcraft and render it's molecular orbitals. You can select by hand which one(s) to view. Gaussian online manual will help you a lot with the IOp's. Rendering orbitals on chemcraft is pretty straightforward and you should find it yourself easily. If not contact me again. Regards, 2010/8/19 wangzc]-[iccas.ac.cn > Dear Moumita, > > > > Please use GV, read the chk or fchk file, and then results-surfaces > > > -----=E5=8E=9F=E5=A7=8B=E9=82=AE=E4=BB=B6----- > *=E5=8F=91=E4=BB=B6=E4=BA=BA:* "Methai DC mdccompchem^_^gmail.com" > *=E5=8F=91=E9=80=81=E6=97=B6=E9=97=B4:* 2010=E5=B9=B48=E6=9C=8819=E6=97= =A5 =E6=98=9F=E6=9C=9F=E5=9B=9B > *=E6=94=B6=E4=BB=B6=E4=BA=BA:* "Wang, Zhe Chen " > *=E6=8A=84=E9=80=81:* > *=E4=B8=BB=E9=A2=98:* CCL: Spin density > > Dear All, > I am new in the field of computational chemistry. So please help me in > following regard: How to generate SPIN DENSITY PLOT? Is it possible to > generate using Chemcraft? Or any different software is needed? What is th= e > procedure? > > Many thanks in advance. > > Sincerely, > Moumita > > > > > --=20 Jo=C3=A3o Henriques --0016363b8574a2a660048e69b50c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear=C2=A0Moumita,

Electron density can be generate= d with gaussian and viewed with chemcraft. Type gfinput and gfprint in the = gaussian route card. Specify the IOp and run the calculation. Then open the= ouput in chemcraft and render it's molecular orbitals. You can select = by hand which one(s) to view. Gaussian online manual will help you a lot wi= th the IOp's. Rendering orbitals on chemcraft is pretty=C2=A0straightfo= rward=C2=A0and you should find it yourself easily. If not contact me again.=

Regards,

2010/= 8/19 wangzc]-[iccas.ac.cn <owner-chemistry%ccl.net<= /a>>

Dear Moumita,

=C2=A0

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Please use GV, read the chk or fchk file,= and then results-surfaces


-----=E5=8E=9F=E5=A7=8B=E9=82=AE=E4=BB=B6-----=E5=8F=91=E4=BB=B6=E4=BA=BA: "Methai DC mdccompchem^_^gmail.com" <owner-chemistry%ccl.net>
=E5=8F=91=E9=80=81=E6=97=B6=E9=97=B4: 2010=E5=B9=B48=E6=9C=8819=E6= =97=A5 =E6=98=9F=E6=9C=9F=E5=9B=9B
=E6=94=B6=E4=BB=B6=E4=BA=BA: &= quot;Wang, Zhe Chen " <wangzc%iccas.ac.cn>
=E6=8A=84=E9=80=81:
=E4=B8=BB=E9=A2=98: CCL: Spin density

Dear All,
=C2=A0=C2=A0 I am new in the field of computational chemistry. So please he= lp me in following regard: How to generate SPIN DENSITY PLOT? Is it possibl= e to generate using Chemcraft? Or any different software is needed? What is= the procedure?

Many thanks in advance.

Sincerely,
Moumita





--
Jo=C3=A3o Henriques
--0016363b8574a2a660048e69b50c-- From owner-chemistry@ccl.net Sun Aug 22 10:55:00 2010 From: "Fuming Ying fmying:+:gmail.com" To: CCL Subject: CCL: =?utf-8?B?5Zue5aSNOiAgQ0NMOkc6IExpbnV4?= Message-Id: <-42582-100821111700-6652-sGUO2sZgdih+gQ+9RbyHhg|a|server.ccl.net> X-Original-From: "Fuming Ying" Content-Type: multipart/alternative; boundary="====003__MESSAGE__ID__54yg6f6h6y456345====" Date: Sat, 21 Aug 2010 08:16:29 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Fuming Ying" [fmying^gmail.com] --====003__MESSAGE__ID__54yg6f6h6y456345==== Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 RGVhciBFbXJhbiwNCldoYXQncyB0aGUgbWVhbmluZyBvZiAidmVyc2lvbiIgaW4geW91ciBxdWVz dGlvbj8gVmVyc2lvbiBvciBkaXN0cmlidXRpb24/DQpJZiB5b3UgY2FyZSB3YXJyYW50eSBtb3Jl IHRoYW4gY2hhcmdlLCBJIHdpbGwgc3VnZ2VzdCBFbnRlcnByaXNlIExpbnV4KEVMKSBmb3IgeW91 LiBUaGV5IGFyZSBxdWl0ZSBzdGFibGUsIGJ1dCBub3QgZnJlZS4gVGhlcmUgYXJlIDIgbWFpbnN0 cmVhbSBFTHMsIFNVU0UgYW5kIFJlZGhhdC4gVGhlIGxhdGVzdCB2ZXJzaW9uIG9mIFNVU0UgaXMg MTAsIGFuZCB0aGUgbGF0ZXN0IHZlcnNpb24gb2YgUmVkaGF0IGlzIDUgdXBkYXRlIDUuDQoNCklm IHlvdSBuZWVkIGEgTGludXggc3lzdGVtIGZyZWUgb2YgY2hhcmdlIGJ1dCBub3QgY2FyZSBhYm91 dCB3YXJyYW50eSwgQ2VudE9TIDUuNSBzaG91bGQgYmUgYSB2ZXJ5IGdvb2QgY2hvaWNlLg0KDQpI b3BlIHRoaXMgbWF5IHNvbHZlIHlvdXIgcHJvYmxlbS4NCg0KQmVzdCByZWdhcmRzLA0KDQoyMDEw LTA4LTIxDQoNCg0KDQpGdW1pbmcgWWluZw0KDQoNCg0K5Y+R5Lu25Lq6OiAiRW1yYW4gSGVzaG1h dGkgaGVzaG1hdHkqbyp5YWhvby5jb20iIDxvd25lci1jaGVtaXN0cnlAY2NsLm5ldD4NCuWPkemA geaXtumXtDogMjAxMC0wOC0yMSAyMToyMw0K5Li7IOmimDogQ0NMOkc6IExpbnV4DQrmlLbku7bk uro6ICJZaW5nLCBGdW1pbmcgLWlkIzNrMy0iIDxmbXlpbmdAZ21haWwuY29tPg0KDQoNCg0KRGFl ciBmcmllbmRzIA0KSSB3YW50IHRvIHdvcmsgd2l0aCBHQVVTU0lBTiAwMyB1bmRlciBMaW51eC4g d2hpY2ggdmVyc2lvbiBvZiBMaW51eCBpcyBtb3JlIHN1aXRhYmxlPw0KDQoNCkJlc3QgUmVnYXJk cw0KRW1yYW4gSGVzaG1hdGkNClAgU2F2ZSBhIHRyZWUuLi4gcGxlYXNlIGRvbid0IHByaW50IHRo aXMgZS1tYWlsIHVubGVzcyB5b3UgcmVhbGx5IG5lZWQgdG8= --====003__MESSAGE__ID__54yg6f6h6y456345==== Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: base64 PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDQuMCBUcmFuc2l0aW9uYWwv L0VOIj4NCjxIVE1MPjxIRUFEPg0KPFNUWUxFIHR5cGU9dGV4dC9jc3M+IDwhLS1AaW1wb3J0IHVy bChEOlxQcm9ncmFtIEZpbGVzXE5ldGVhc2Vc572R5piT6Zeq55S16YKuXFxkYXRhXHNjcm9sbGJh ci5jc3MpOyAtLT48L1NUWUxFPg0KDQo8TUVUQSBjb250ZW50PSJ0ZXh0L2h0bWw7IGNoYXJzZXQ9 dXRmLTgiIGh0dHAtZXF1aXY9Q29udGVudC1UeXBlPg0KPFNUWUxFPkJMT0NLUVVPVEV7bWFyZ2lu LVRvcDogMHB4OyBtYXJnaW4tQm90dG9tOiAwcHg7IG1hcmdpbi1MZWZ0OiAyZW19OyAJCQkJCQkg ICBib2R5e0ZPTlQtU0laRToxMnB0OyBGT05ULUZBTUlMWTrlrovkvZMsc2VyaWY7fTsgCQkJCQkJ ICAgPC9TVFlMRT4NCg0KPE1FVEEgbmFtZT1HRU5FUkFUT1IgY29udGVudD0iTVNIVE1MIDguMDAu NjAwMS4xODk0MyI+PEJBU0UgDQp0YXJnZXQ9X2JsYW5rPjwvSEVBRD4NCjxCT0RZIA0Kc3R5bGU9 IkJPUkRFUi1SSUdIVC1XSURUSDogMHB4OyBNQVJHSU46IDEycHg7IEJPUkRFUi1UT1AtV0lEVEg6 IDBweDsgQk9SREVSLUJPVFRPTS1XSURUSDogMHB4OyBCT1JERVItTEVGVC1XSURUSDogMHB4IiAN Cm1hcmdpbmhlaWdodD0iMCIgbWFyZ2lud2lkdGg9IjAiPg0KPERJVj4NCjxESVY+PEZPTlQgY29s b3I9IzAwMDAwMCBzaXplPTIgZmFjZT0iRGVqYVZ1IFNhbnMgTW9ubyI+RGVhciBFbXJhbiw8L0ZP TlQ+PC9ESVY+DQo8RElWPjxGT05UIGNvbG9yPSMwMDAwMDAgc2l6ZT0yIGZhY2U9IkRlamFWdSBT YW5zIE1vbm8iPldoYXQncyB0aGUgbWVhbmluZyBvZiANCiJ2ZXJzaW9uIiBpbiB5b3VyIHF1ZXN0 aW9uPyBWZXJzaW9uIG9yIGRpc3RyaWJ1dGlvbj88L0ZPTlQ+PC9ESVY+DQo8RElWPjxGT05UIGNv bG9yPSMwMDAwMDAgc2l6ZT0yIGZhY2U9IkRlamFWdSBTYW5zIE1vbm8iPklmIHlvdSANCmNhcmUm bmJzcDt3YXJyYW50eSBtb3JlIHRoYW4gY2hhcmdlLCBJIHdpbGwgc3VnZ2VzdCBFbnRlcnByaXNl IExpbnV4KEVMKSBmb3IgDQp5b3UuIFRoZXkgYXJlIHF1aXRlIHN0YWJsZSwgYnV0IG5vdCBmcmVl LiBUaGVyZSBhcmUgMiBtYWluc3RyZWFtIEVMcywgU1VTRSBhbmQgDQpSZWRoYXQuIFRoZSBsYXRl c3QgdmVyc2lvbiBvZiBTVVNFIGlzIDEwLCBhbmQgdGhlIGxhdGVzdCB2ZXJzaW9uIG9mIFJlZGhh dCBpcyA1IA0KdXBkYXRlIDUuPC9GT05UPjwvRElWPg0KPERJVj48Rk9OVCBzaXplPTIgZmFjZT0i RGVqYVZ1IFNhbnMgTW9ubyI+PC9GT05UPjxGT05UIHNpemU9MiANCmZhY2U9IkRlamFWdSBTYW5z IE1vbm8iPjwvRk9OVD4mbmJzcDs8L0RJVj4NCjxESVY+PEZPTlQgc2l6ZT0yIGZhY2U9IkRlamFW dSBTYW5zIE1vbm8iPklmIHlvdSBuZWVkIGEgTGludXggc3lzdGVtIGZyZWUgb2YgDQpjaGFyZ2Ug YnV0IG5vdCBjYXJlIGFib3V0IHdhcnJhbnR5LCBDZW50T1MgNS41IHNob3VsZCBiZSBhIHZlcnkg Z29vZCANCmNob2ljZS48L0ZPTlQ+PC9ESVY+DQo8RElWPjxGT05UIHNpemU9MiBmYWNlPSJEZWph VnUgU2FucyBNb25vIj48L0ZPTlQ+Jm5ic3A7PC9ESVY+DQo8RElWPjxGT05UIHNpemU9MiBmYWNl PSJEZWphVnUgU2FucyBNb25vIj5Ib3BlIHRoaXMgbWF5IHNvbHZlIHlvdXIgDQpwcm9ibGVtLjwv Rk9OVD48L0RJVj4NCjxESVY+PEZPTlQgc2l6ZT0yIGZhY2U9IkRlamFWdSBTYW5zIE1vbm8iPjwv Rk9OVD4mbmJzcDs8L0RJVj4NCjxESVY+PEZPTlQgc2l6ZT0yIGZhY2U9IkRlamFWdSBTYW5zIE1v bm8iPkJlc3QgcmVnYXJkcyw8L0ZPTlQ+PC9ESVY+DQo8RElWPjxGT05UIHNpemU9MiBmYWNlPSJE ZWphVnUgU2FucyBNb25vIj48L0ZPTlQ+Jm5ic3A7PC9ESVY+DQo8RElWIGFsaWduPWxlZnQ+PEZP TlQgY29sb3I9I2MwYzBjMCBzaXplPTIgDQpmYWNlPVZlcmRhbmE+MjAxMC0wOC0yMTwvRk9OVD48 L0RJVj48Rk9OVCBzaXplPTIgZmFjZT1WZXJkYW5hPg0KPEhSIHN0eWxlPSJXSURUSDogMTIycHg7 IEhFSUdIVDogMnB4IiBhbGlnbj1sZWZ0IFNJWkU9Mj4NCg0KPERJVj48Rk9OVCBjb2xvcj0jYzBj MGMwIHNpemU9MiBmYWNlPVZlcmRhbmE+PFNQQU4gDQppZD1fRmxhc2hTaWduTmFtZT5GdW1pbmcm bmJzcDtZaW5nPC9TUEFOPjwvRk9OVD48L0RJVj48L0ZPTlQ+DQo8RElWPg0KPEhSPg0KPC9ESVY+ DQo8RElWPuWPkeS7tuS6ujogIkVtcmFuIEhlc2htYXRpIGhlc2htYXR5Km8qeWFob28uY29tIiAN CiZsdDtvd25lci1jaGVtaXN0cnlAY2NsLm5ldCZndDs8L0RJVj4NCjxESVY+5Y+R6YCB5pe26Ze0 OiAyMDEwLTA4LTIxIDIxOjIzPC9ESVY+DQo8RElWPuS4uyDpopg6IENDTDpHOiBMaW51eDwvRElW Pg0KPERJVj7mlLbku7bkuro6ICJZaW5nLCBGdW1pbmcgLWlkIzNrMy0iICZsdDtmbXlpbmdAZ21h aWwuY29tJmd0OzwvRElWPg0KPERJVj48QlI+PEJSPjwvRElWPg0KPFRBQkxFIGJvcmRlcj0wIGNl bGxTcGFjaW5nPTAgY2VsbFBhZGRpbmc9MD4NCiAgPFRCT0RZPg0KICA8VFI+DQogICAgPFREIHZB bGlnbj10b3A+DQogICAgICA8RElWPjxTVFJPTkc+RGFlciBmcmllbmRzIDwvU1RST05HPjwvRElW Pg0KICAgICAgPERJVj48U1RST05HPkkgd2FudCB0byB3b3JrIHdpdGggR0FVU1NJQU4gMDMgdW5k ZXIgTGludXguIHdoaWNoIHZlcnNpb24gb2YgDQogICAgICBMaW51eCBpcyBtb3JlIHN1aXRhYmxl PzxCUj48QlI+PC9TVFJPTkc+PC9ESVY+DQogICAgICA8RElWPjxFTT48Rk9OVCBjb2xvcj0jMDBi ZjYwPjxGT05UIGNvbG9yPSMwMGJmNjA+QmVzdCBSZWdhcmRzPEJSPkVtcmFuIA0KICAgICAgSGVz aG1hdGk8L0ZPTlQ+PEJSPjwvRk9OVD48L0VNPjxTUEFOIA0KICAgICAgc3R5bGU9IkZPTlQtRkFN SUxZOiBXZWJkaW5nczsgQ09MT1I6IGdyZWVuOyBGT05ULVNJWkU6IDE4cHQiPlAgDQogICAgICA8 L1NQQU4+PFNQQU4gc3R5bGU9IkNPTE9SOiBncmVlbjsgRk9OVC1TSVpFOiA4cHQiIGxhbmc9RU4t R0I+PEVNPlNhdmUgYSANCiAgICAgIHRyZWUuLi4gcGxlYXNlIGRvbid0IHByaW50IHRoaXMgZS1t YWlsIHVubGVzcyB5b3UgcmVhbGx5IG5lZWQgDQogICAgICB0bzwvRU0+PC9TUEFOPjwvRElWPjxC Uj48L1REPjwvVFI+PC9UQk9EWT48L1RBQkxFPjxCUj48L0RJVj48L1NUQVRJT05FUlk+PC9CT0RZ PjwvSFRNTD4= --====003__MESSAGE__ID__54yg6f6h6y456345====-- From owner-chemistry@ccl.net Sun Aug 22 11:55:00 2010 From: "abhishekdc!A!iitb.ac.in" To: CCL Subject: CCL:G: EPR Message-Id: <-42583-100822115120-26250-H6EdebuzLA16BOgi+aSimw(-)server.ccl.net> X-Original-From: abhishekdc|*|iitb.ac.in Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8 Date: Sun, 22 Aug 2010 21:20:10 +0530 MIME-Version: 1.0 Sent to CCL by: abhishekdc[-]iitb.ac.in Dear All, It may be a silly question to most of you but please reply me in following regard. Is it possible to determine 'g-value' of EPR computationally using Gaussian'03 (only for metal-complexes) ?? If yes, then what is the desired keywords for it in the input file ?? Many thanks in advance. Sincerely, Abhishek From owner-chemistry@ccl.net Sun Aug 22 13:56:00 2010 From: "Frank Neese neese..thch.uni-bonn.de" To: CCL Subject: CCL:G: EPR Message-Id: <-42584-100822135424-24864-zx73J/9iNTKeB127QqyPhA*_*server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Sun, 22 Aug 2010 13:54:11 -0400 Mime-Version: 1.0 (Apple Message framework v1081) Sent to CCL by: Frank Neese [neese_-_thch.uni-bonn.de] Dear Abishek, you may also want to consider the ORCA program for such calculations as it is probably the most advanced and efficient generally available program in this respect. You obtain it free of charge at: http://www.thch.uni-bonn.de/tc/orca/ it is also an efficient and general purpose quantum chemistry program. best regards, Frank Neese Am 22.08.2010 um 11:50 schrieb abhishekdc!A!iitb.ac.in: > > Sent to CCL by: abhishekdc[-]iitb.ac.in > Dear All, > It may be a silly question to most of you but please reply me in > following regard. > Is it possible to determine 'g-value' of EPR computationally using > Gaussian'03 (only for metal-complexes) ?? If yes, then what is the desired > keywords for it in the input file ?? > Many thanks in advance. > > > Sincerely, > Abhishek > From owner-chemistry@ccl.net Sun Aug 22 15:49:00 2010 From: "Mikko Vainio mikko.vainio-x-abo.fi" To: CCL Subject: CCL: Confirmation search utility Message-Id: <-42585-100822153458-32724-hdN1LSKqVTWH+277rHtkfQ|*|server.ccl.net> X-Original-From: Mikko Vainio Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 22 Aug 2010 22:34:48 +0300 MIME-Version: 1.0 Sent to CCL by: Mikko Vainio [mikko.vainio,,abo.fi] On 08/21/2010 02:56 AM, Laxman Pandey lpandey**gmail.com wrote: > Hello, > > I am extremely sorry if this has already been mentioned in the forums (I > googled it a few times but it did not lead me in the right direction). I am > trying to find different confirmations for a floppy molecule and was > wondering if there is a utility available that gives a number of > confirmations using simple Molecular Mechanics or Semi-empirical methods. > > Regards, > Laxman Pandey Balloon is a free conformational analysis program for drug-sized organic molecules. It uses a force field for energy evaluation and a genetic algorithm for conformational sampling. Balloon is available at http:://users.abo.fi/mivainio/balloon/ Regards, Mikko Vainio From owner-chemistry@ccl.net Sun Aug 22 18:21:00 2010 From: "Vasile Chis vasile.chis^phys.ubbcluj.ro" To: CCL Subject: CCL:G: EPR Message-Id: <-42586-100822151813-28474-4Tp7HZ5ilwgcBnFeeMA/3g|a|server.ccl.net> X-Original-From: Vasile Chis Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sun, 22 Aug 2010 22:17:46 +0300 MIME-Version: 1.0 Sent to CCL by: Vasile Chis [vasile.chis()phys.ubbcluj.ro] Dear Abhishek, For calculating g-tensors and hyperfine coupling tensors with Gaussian you must include in the section route: Prop=EPR NMR. Prop=EPR will give the calculated hyperfine coupling tensors, while NMR will calculate and print (among other things) the g-tensor/ See a little bit more at: http://www.ccl.net/chemistry/resources/messages/2006/05/22.004-dir/index.html Hope this helps! Vasile =========================== Prof.dr. Vasile Chis Babes-Bolyai University Faculty of Physics Kogalniceanu 1 RO-400084 Cluj-Napoca Romania Tel:  +40264405300 Fax: +40591906 vasile.chis.:.phys.ubbcluj.ro www.phys.ubbcluj.ro/~vasile.chis =========================== ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ "Homines dum docent discunt" - Seneca ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ On Sun, Aug 22, 2010 at 6:50 PM, abhishekdc!A!iitb.ac.in wrote: > > Sent to CCL by: abhishekdc[-]iitb.ac.in > Dear All, >   It may be a silly question to most of you but please reply me in > following regard. >   Is it possible to determine 'g-value' of EPR computationally using > Gaussian'03 (only for metal-complexes) ?? If yes, then what is the desired > keywords for it in the input file ?? >   Many thanks in advance. > > > Sincerely, > Abhishek>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Sun Aug 22 22:58:01 2010 From: "dipankar roy theodip]^[gmail.com" To: CCL Subject: CCL:G: EPR Message-Id: <-42587-100822215349-17441-HUq3QXMh9NW7QOz4W67wCQ===server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=0016e6ddfed80d0c00048e73ebda Date: Sun, 22 Aug 2010 21:53:42 -0400 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip/./gmail.com] --0016e6ddfed80d0c00048e73ebda Content-Type: text/plain; charset=ISO-8859-1 Hi Abhishek, Please add PROP keyword to get hyperfine couplings for both Fermi contact term and anisotropic part. See http://www.nd.edu/~wschnei1/Courses/CBE_547/g03_man/g_ur/k_prop.htm Please be careful while chosing the grid size for this type of calculations. best wishes, Dipankar Roy --------------------------------------- Dipankar Roy Research Associate Hunter College (CUNY) 695 Park Avenue New York, USA NY-10065 --------------------------------------- --0016e6ddfed80d0c00048e73ebda Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Abhishek,

Please add PROP keyword to get hyperfine co= uplings for=A0both Fermi contact term and ani= sotropic part.

Please be careful while chosing the grid size for this type of calcu= lations.

be= st wishes,
Dipankar Roy= =A0

---------------------------------------<= br>
Dipankar Roy
Research Associate
H= unter College (CUNY)
695 Park Avenue
New York, USA
NY-10065
-= --------------------------------------

--0016e6ddfed80d0c00048e73ebda--