From owner-chemistry@ccl.net Sun Apr 10 00:35:00 2011 From: "Jimmy Lawrence jlawrence ~ slb.com" To: CCL Subject: CCL:G: Simulation of ligand covered nanoparticles forming aggregates Message-Id: <-44333-110410003415-29664-oL/7SbLb0LeeO3AiIAYYzg*server.ccl.net> X-Original-From: "Jimmy Lawrence" Date: Sun, 10 Apr 2011 00:34:12 -0400 Sent to CCL by: "Jimmy Lawrence" [jlawrence_-_slb.com] CCL-ers, I would like to obtain better understanding of how nanoparticles covered with hydrophobic ligands or amphiphilic ligands aggregate when the solvent quality changes gradually. For this case, I believe the nanoparticle does not need to be defined in molecular level, but perhaps the interaction between ligands and solvent molecules need to be defined implicitly. However, as the interest is on how extensive the aggregate will be formed, this will involve the Brownian dynamics of the nanoparticle itself. My background is more of QM and I am not familiar with a suitable calculation for this purpose, do you have any suggestions on good program or tutorial to start ? What I have in mind currently is something like Gaussian03 model with ONIOM, simply molecular mechanics with explicit solvent. However I am stuck at how to change the solvent gradually and the computing cost seems to be absurdly high as at least 20 something nanoparticles will be needed to obtain better statistics. Any advice ? Jimmy Lawrence From owner-chemistry@ccl.net Sun Apr 10 03:13:00 2011 From: "Shirin Seifert shirin.seifert-x-gmail.com" To: CCL Subject: CCL: NBStor is confused about NOcc Message-Id: <-44334-110410024539-13145-djpA+acKU4skj8alUb10wA::server.ccl.net> X-Original-From: Shirin Seifert Content-Type: multipart/alternative; boundary=0016e65a0860f1b1c704a08acd6c Date: Sun, 10 Apr 2011 11:15:27 +0430 MIME-Version: 1.0 Sent to CCL by: Shirin Seifert [shirin.seifert * gmail.com] --0016e65a0860f1b1c704a08acd6c Content-Type: text/plain; charset=ISO-8859-1 Hello, I performed a # uhf/6-31g(d) nosymm guess=local pop=savenbo job on a molecule with 31 atoms. But I got an error message "NBStor is confused about NOcc." Here is the last part of the output: Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 40 32 41 31 39 33 38 34 37 35 Sorting of NBOs: 36 28 3 26 5 20 11 17 14 23 Sorting of NBOs: 8 27 4 30 29 2 1 25 7 24 Sorting of NBOs: 6 21 22 9 10 19 13 18 12 16 Sorting of NBOs: 15 44 43 45 42 198 183 195 186 192 Sorting of NBOs: 189 201 180 199 181 200 182 196 184 197 Sorting of NBOs: 185 193 194 187 188 190 191 163 68 205 Sorting of NBOs: 177 202 179 204 176 174 56 175 57 151 Sorting of NBOs: 79 152 80 165 47 140 92 139 91 128 Sorting of NBOs: 104 116 127 103 115 166 48 203 178 155 Sorting of NBOs: 60 154 59 118 94 106 130 82 167 49 Sorting of NBOs: 142 70 141 69 164 46 119 95 107 131 Sorting of NBOs: 83 129 117 81 93 153 58 105 132 84 Sorting of NBOs: 144 72 156 61 120 96 108 143 71 146 Sorting of NBOs: 74 161 66 73 145 172 54 134 86 122 Sorting of NBOs: 98 110 171 53 160 65 138 90 136 88 Sorting of NBOs: 114 126 102 112 124 100 169 51 148 76 Sorting of NBOs: 150 78 170 52 133 85 162 67 173 55 Sorting of NBOs: 97 121 109 158 63 135 87 157 62 147 Sorting of NBOs: 75 111 123 99 159 64 77 149 168 50 Sorting of NBOs: 113 125 101 137 89 NBStor is confused about NOcc. Error termination via Lnk1e in... Any suggestions to resolve this problem would be appreciated. Regards, SS --0016e65a0860f1b1c704a08acd6c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 SGVsbG8sPGJyPjxicj5JIHBlcmZvcm1lZCBhICMgdWhmLzYtMzFnKGQpIG5vc3ltbSBndWVzcz1s b2NhbCBwb3A9c2F2ZW5ibyBqb2Igb24gYSBtb2xlY3VsZSB3aXRoIDMxIGF0b21zLiBCdXQgSSBn b3QgYW4gZXJyb3IgbWVzc2FnZSAmcXVvdDtOQlN0b3IgaXMgY29uZnVzZWQgYWJvdXQgTk9jYy4m cXVvdDsgPGJyPkhlcmUgaXMgdGhlIGxhc3QgcGFydCBvZiB0aGUgb3V0cHV0Ojxicj48YnI+CqCg oKCgoKCgoKAgVG90YWwgdW5pdKAgMaCgIDQyLjAwMDAwoCAoMTAwLjAwMDAlKTxicj6goKCgoKCg oKCgIENoYXJnZSB1bml0oCAxoKCgIDEuMDAwMDA8YnI+oFNvcnRpbmcgb2YgTkJPczqgoKCgoKCg oKCgoKCgoKCgoKAgNDCgoCAzMqCgIDQxoKAgMzGgoCAzOaCgIDMzoKAgMzigoCAzNKCgIDM3oKAg MzU8YnI+oFNvcnRpbmcgb2YgTkJPczqgoKCgoKCgoKCgoKCgoKCgoKAgMzagoCAyOKCgoCAzoKAg MjagoKAgNaCgIDIwoKAgMTGgoCAxN6CgIDE0oKAgMjM8YnI+CqBTb3J0aW5nIG9mIE5CT3M6oKCg oKCgoKCgoKCgoKCgoKCgoCA4oKAgMjegoKAgNKCgIDMwoKAgMjmgoKAgMqCgoCAxoKAgMjWgoKAg N6CgIDI0PGJyPqBTb3J0aW5nIG9mIE5CT3M6oKCgoKCgoKCgoKCgoKCgoKCgoCA2oKAgMjGgoCAy MqCgoCA5oKAgMTCgoCAxOaCgIDEzoKAgMTigoCAxMqCgIDE2PGJyPqBTb3J0aW5nIG9mIE5CT3M6 oKCgoKCgoKCgoKCgoKCgoKCgIDE1oKAgNDSgoCA0M6CgIDQ1oKAgNDKgIDE5OKAgMTgzoCAxOTWg IDE4NqAgMTkyPGJyPgqgU29ydGluZyBvZiBOQk9zOqCgoKCgoKCgoKCgoKCgoKCgIDE4OaAgMjAx oCAxODCgIDE5OaAgMTgxoCAyMDCgIDE4MqAgMTk2oCAxODSgIDE5Nzxicj6gU29ydGluZyBvZiBO Qk9zOqCgoKCgoKCgoKCgoKCgoKCgIDE4NaAgMTkzoCAxOTSgIDE4N6AgMTg4oCAxOTCgIDE5MaAg MTYzoKAgNjigIDIwNTxicj6gU29ydGluZyBvZiBOQk9zOqCgoKCgoKCgoKCgoKCgoKCgIDE3N6Ag MjAyoCAxNzmgIDIwNKAgMTc2oCAxNzSgoCA1NqAgMTc1oKAgNTegIDE1MTxicj4KoFNvcnRpbmcg b2YgTkJPczqgoKCgoKCgoKCgoKCgoKCgoKAgNzmgIDE1MqCgIDgwoCAxNjWgoCA0N6AgMTQwoKAg OTKgIDEzOaCgIDkxoCAxMjg8YnI+oFNvcnRpbmcgb2YgTkJPczqgoKCgoKCgoKCgoKCgoKCgoCAx MDSgIDExNqAgMTI3oCAxMDOgIDExNaAgMTY2oKAgNDigIDIwM6AgMTc4oCAxNTU8YnI+oFNvcnRp bmcgb2YgTkJPczqgoKCgoKCgoKCgoKCgoKCgoKAgNjCgIDE1NKCgIDU5oCAxMTigoCA5NKAgMTA2 oCAxMzCgoCA4MqAgMTY3oKAgNDk8YnI+CqBTb3J0aW5nIG9mIE5CT3M6oKCgoKCgoKCgoKCgoKCg oKAgMTQyoKAgNzCgIDE0MaCgIDY5oCAxNjSgoCA0NqAgMTE5oKAgOTWgIDEwN6AgMTMxPGJyPqBT b3J0aW5nIG9mIE5CT3M6oKCgoKCgoKCgoKCgoKCgoKCgIDgzoCAxMjmgIDExN6CgIDgxoKAgOTOg IDE1M6CgIDU4oCAxMDWgIDEzMqCgIDg0PGJyPqBTb3J0aW5nIG9mIE5CT3M6oKCgoKCgoKCgoKCg oKCgoKAgMTQ0oKAgNzKgIDE1NqCgIDYxoCAxMjCgoCA5NqAgMTA4oCAxNDOgoCA3MaAgMTQ2PGJy PgqgU29ydGluZyBvZiBOQk9zOqCgoKCgoKCgoKCgoKCgoKCgoCA3NKAgMTYxoKAgNjagoCA3M6Ag MTQ1oCAxNzKgoCA1NKAgMTM0oKAgODagIDEyMjxicj6gU29ydGluZyBvZiBOQk9zOqCgoKCgoKCg oKCgoKCgoKCgoCA5OKAgMTEwoCAxNzGgoCA1M6AgMTYwoKAgNjWgIDEzOKCgIDkwoCAxMzagoCA4 ODxicj6gU29ydGluZyBvZiBOQk9zOqCgoKCgoKCgoKCgoKCgoKCgIDExNKAgMTI2oCAxMDKgIDEx MqAgMTI0oCAxMDCgIDE2OaCgIDUxoCAxNDigoCA3Njxicj4KoFNvcnRpbmcgb2YgTkJPczqgoKCg oKCgoKCgoKCgoKCgoCAxNTCgoCA3OKAgMTcwoKAgNTKgIDEzM6CgIDg1oCAxNjKgoCA2N6AgMTcz oKAgNTU8YnI+oFNvcnRpbmcgb2YgTkJPczqgoKCgoKCgoKCgoKCgoKCgoKAgOTegIDEyMaAgMTA5 oCAxNTigoCA2M6AgMTM1oKAgODegIDE1N6CgIDYyoCAxNDc8YnI+oFNvcnRpbmcgb2YgTkJPczqg oKCgoKCgoKCgoKCgoKCgoKAgNzWgIDExMaAgMTIzoKAgOTmgIDE1OaCgIDY0oKAgNzegIDE0OaAg MTY4oKAgNTA8YnI+CqBTb3J0aW5nIG9mIE5CT3M6oKCgoKCgoKCgoKCgoKCgoKAgMTEzoCAxMjWg IDEwMaAgMTM3oKAgODk8YnI+oE5CU3RvciBpcyBjb25mdXNlZCBhYm91dCBOT2NjLjxicj6gRXJy b3IgdGVybWluYXRpb24gdmlhIExuazFlIGluLi4uPGJyPjxicj5Bbnkgc3VnZ2VzdGlvbnMgdG8g cmVzb2x2ZSB0aGlzIHByb2JsZW0gd291bGQgYmUgYXBwcmVjaWF0ZWQuPGJyPlJlZ2FyZHMsPGJy PlNTPGJyPgo= --0016e65a0860f1b1c704a08acd6c-- From owner-chemistry@ccl.net Sun Apr 10 07:49:01 2011 From: "bonoit bonoit bonoit_10^^^yahoo.fr" To: CCL Subject: CCL: Non-adiabatic mechanism Message-Id: <-44335-110410074110-24653-kPcgi/ScJLgamRnLd/+bEQ::server.ccl.net> X-Original-From: "bonoit bonoit" Date: Sun, 10 Apr 2011 07:41:08 -0400 Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] I'm writing to enquire about if there is a method to localize the transition state of the passage from the singlet to the triplet state for a given system. Sincerely, Bonoirt From owner-chemistry@ccl.net Sun Apr 10 10:55:00 2011 From: "jimmy Lawrence jimmymisc(-)gmail.com" To: CCL Subject: CCL:G: Simulation of ligand covered nanoparticles forming aggregates Message-Id: <-44336-110410003117-20290-R5yhVjSN3QD3cGxMFS2cAA_-_server.ccl.net> X-Original-From: "jimmy Lawrence" Date: Sun, 10 Apr 2011 00:31:15 -0400 Sent to CCL by: "jimmy Lawrence" [jimmymisc/a\gmail.com] CCL-ers, I would like to obtain better understanding of how nanoparticles covered with hydrophobic ligands or amphiphilic ligands aggregate when the solvent quality changes gradually. For this case, I believe the nanoparticle does not need to be defined in molecular level, but perhaps the interaction between ligands and solvent molecules need to be defined implicitly. However, as the interest is on how extensive the aggregate will be formed, this will involve the Brownian dynamics of the nanoparticle itself. My background is more of QM and I am not familiar with a suitable calculation for this purpose, do you have any suggestions on good program or tutorial to start ? What I have in mind currently is something like Gaussian03 model with ONIOM, simply molecular mechanics with explicit solvent. However I am stuck at how to change the solvent gradually and the computing cost seems to be absurdly high as at least 20 something nanoparticles will be needed to obtain better statistics. Any advice ? Jimmy Lawrence From owner-chemistry@ccl.net Sun Apr 10 13:49:00 2011 From: "VITORGE Pierre 094605 Pierre.VITORGE^cea.fr" To: CCL Subject: CCL: multiplicity of C-C bond from NBO results Message-Id: <-44337-110410134727-7891-SPXJaZBVzN1XrLttnsi47w]-[server.ccl.net> X-Original-From: VITORGE Pierre 094605 Content-Class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01CBF7A7.54D2F661" Date: Sun, 10 Apr 2011 19:47:15 +0200 MIME-Version: 1.0 Sent to CCL by: VITORGE Pierre 094605 [Pierre.VITORGE#%#cea.fr] ------_=_NextPart_001_01CBF7A7.54D2F661 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Yes, NBO found a triple bound. =20 -- Pierre Vitorge Directeur de recherche CEA Laboratoire Analyse et Modelisation pour la Biologie et l Environnement, = LAMBE, UMR 8587, CEA, Univ Evry, CNRS, Bd. Francois Mitterrand, Bat. Maupertuis, s 02=20 F-91025 Evry, France tel.01.69.47.01.40 (+33.1.69.47.01.40) pierre.vitorge^univ-evry.fr =20 http://www.lambe.univ-evry.fr/pvitorge = =20 http://www.vitorge.name =20 -- CEA, DEN, Saclay, DPC, SECR, LSRM=20 Bat.391 Pe.121 F-91191 Gif-sur-Yvette, France. tel.01.69.08.32.65 (+33.1.69.08.32.65) =20 De : owner-chemistry+pierre.vitorge=3D=3Dcea.fr^ccl.net = [mailto:owner-chemistry+pierre.vitorge=3D=3Dcea.fr^ccl.net] De la part = de may abdelghani may01dz]*[yahoo.fr Envoy=E9 : vendredi 8 avril 2011 10:26 =C0 : VITORGE Pierre 094605 Objet : CCL: multiplicity of C-C bond from NBO results =20 dear CCL'ers Are the results below imply that the multiplicity of C-C bond is three, = especially if we take into account the value of Wiberg bond index, = 2.0294, which suggests that the multiplicity of C-C bond is tow. 1. (1.95782) BD ( 1) C 1- C 2 =20 ( 50.00%) 0.7071* C 1 s( 29.77%)p 2.36( 70.11%)d 0.00( = 0.12%) =20 ( 50.00%) 0.7071* C 2 s( 29.77%)p 2.36( 70.11%)d 0.00( = 0.12%) =20 2. (1.84206) BD ( 2) C 1- C 2 =20 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( = 0.09%) =20 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( = 0.09%) =20 3. (1.72184) BD ( 3) C 1- C 2 =20 ( 50.00%) 0.7071* C 1 s( 21.27%)p 3.70( 78.62%)d 0.00( = 0.11%) =20 ( 50.00%) 0.7071* C 2 s( 21.27%)p 3.70( 78.62%)d 0.00( = 0.11%) may abdelghani =20 Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, = R=E9activit=E9 - =20 ------_=_NextPart_001_01CBF7A7.54D2F661 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Yes, NBO found a triple bound.

 

--
Pierre Vitorge

Directeur de recherche CEA


Laboratoire Analyse et Modelisation pour la Biologie et l Environnement, LAMBE, UMR 8587, CEA, Univ Evry, CNRS,
Bd. Francois Mitterrand, Bat. Maupertuis, s 02 
F-91025 Evry, France
tel.01.69.47.01.40 (+33.1.69.47.01.40)
pierre.vitorge^univ-evry.fr
http://www.lambe.univ-evry.fr/pvitorge=
http://www.vitorge.name
--
CEA, DEN, Saclay, DPC, SECR, LSRM 
Bat.391 Pe.121
F-91191 Gif-sur-Yvette, France.

tel.01.69.08.32.65 (+33.1.69.08.32.65)

 

De : owner-chemistry+pierre.vitorge=3D=3Dcea.fr^ccl.net [mailto:owner-chemistry+pierre.vitorge=3D=3Dcea.fr^ccl.net] De la = part de may abdelghani may01dz]*[yahoo.fr
Envoy=E9 : vendredi 8 avril 2011 10:26
=C0 : VITORGE Pierre 094605
Objet : CCL: multiplicity of C-C bond from NBO = results

 

dear CCL'ers

Are the results below imply that the multiplicity of C-C bond is three, = especially if we take = into account the value of = Wiberg bond index, 2.0294, =  which = suggests that the = multiplicity of C-C = bond is tow.

1. (1.95782) BD ( 1) C  1- C  2      
=             &= nbsp;  ( 50.00%)   0.7071* C  1 s( 29.77%)p 2.36( 70.11%)d 0.00(  0.12%)
=             &= nbsp;           &n= bsp;           &nb= sp; 
=             &= nbsp;  ( 50.00%)   0.7071* C  2 s( 29.77%)p 2.36( 70.11%)d 0.00(  0.12%)
=             &= nbsp;  
   2. (1.84206) BD ( 2) C  1- C  2      
=             &= nbsp;  ( 50.00%)   0.7071* C  1 s(  0.00%)p 1.00( = 99.91%)d 0.00(  0.09%)
=             &= nbsp;           &n= bsp;           &nb= sp;
=             &= nbsp;  ( 50.00%)   0.7071* C  2 s(  0.00%)p 1.00( = 99.91%)d 0.00(  0.09%)
=             &= nbsp;           &n= bsp;           &nb= sp;
   3. (1.72184) BD ( 3) C  1- C  2      
=             &= nbsp;  ( 50.00%)   0.7071* C  1 s( 21.27%)p 3.70( 78.62%)d 0.00(  0.11%)
=             &= nbsp;           &n= bsp;           &nb= sp;
=             &= nbsp;  ( 50.00%)   0.7071* C  2 s( 21.27%)p 3.70( 78.62%)d 0.00(  0.11%)









may abdelghani=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0

Laboratoire de chimie des = mat=E9riaux et des vivants: Activit=E9, = R=E9activit=E9



-

 =

------_=_NextPart_001_01CBF7A7.54D2F661-- From owner-chemistry@ccl.net Sun Apr 10 14:23:00 2011 From: "quartarolo++unical.it" To: CCL Subject: CCL: Non-adiabatic mechanism Message-Id: <-44338-110410141418-20036-O2AbIsL4llDsU18CaH+hRA!=!server.ccl.net> X-Original-From: quartarolo|-|unical.it Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sun, 10 Apr 2011 20:14:03 +0200 MIME-Version: 1.0 Sent to CCL by: quartarolo---unical.it Dear Bonoirt, I suppose you are searching for the spin crossing surface between two different spin multiplicities states. I recently used the free quantum chemistry ORCA (http://www.thch.uni-bonn.de/tc/orca/). See for example at page 143 of the manual. best regards domenico Chemistry Department, Università della Calabria (Italy) > I'm writing to enquire about if there is a method to localize the > transition state of the passage from the singlet to the triplet > state for a given system. > Sincerely, > Bonoirt > > > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. From owner-chemistry@ccl.net Sun Apr 10 16:26:00 2011 From: "Arne Dieckmann adieckma]*[googlemail.com" To: CCL Subject: CCL: Conformational analysis Message-Id: <-44339-110410162457-30460-wwlhmYQsWxauwntyging6Q(!)server.ccl.net> X-Original-From: Arne Dieckmann Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Sun, 10 Apr 2011 22:24:48 +0200 MIME-Version: 1.0 Sent to CCL by: Arne Dieckmann [adieckma!^!googlemail.com] Dear Gary, thanks a lot for your answer, but I do not think this is going to help here. I am looking for a program that is able to generate the desired structures to help me set up an automatized work flow. Is there no free/open tool out there that is able to perform a conformational analysis on small molecule hydrogen-bonded complexes? Cheers, Arne ----------------------- Dr. Arne Dieckmann Bioorganic Chemistry (Room: NC 2/125) Ruhr-University Bochum Universitätsstraße 150 44780 Bochum, Germany phone: +49 234 3224216 email: adieckma++googlemail.com http://www.ruhr-uni-bochum.de/oc1/mitarbeiter/Arne-Dieckmann.html On Friday, April 8, 2011 at 3:36 PM, Gary M Battle battle^^^ccdc.cam.ac.uk wrote: > > Sent to CCL by: "Gary M Battle" [battle^_^ccdc.cam.ac.uk] > Dear Arne, > > You can implicitly account for hydrogen bonding by performing conformational analyses against experimentally determined small molecule structures in the Cambridge Structural Database (CSD). > > Containing >540,000 structures the CSD is used routinely to analyse conformations and check computationally derived geometries against experimentally observed low-energy conformations. > > For an excellent paper on use of the CSD System tools for these purposes, see: > K. A. Brameld, B. Kuhn, D.C. Reuter, M. Stahl, J. Chem. Inf. Model., 48, 124, 2008. > > Regards, > Gary. > > -- > Gary M Battle > Cambridge Crystallographic Data Centre > 12 Union Rd, Cambridge, CB2 1EZ > Web: http://www.ccdc.cam.ac.uk > > > > > > > "Arne Dieckmann adieckma*|*googlemail.com" wrote: > > > > Sent to CCL by: Arne Dieckmann [adieckma]|[googlemail.com] > > Dear all, > > > > I would like to perform a conformational analysis for a number of small molecule complexes (bound by hydrogen bonding). However, standard tools do not seem to take hydrogen bonding into account properly and I am not able to generate any conformers at all. Can you recommend a good tool for that? > > > > > > Cheers, > > Arne > > > > > > ----------------------- > > Dr. Arne Dieckmann > > > > Bioorganic Chemistry > > (Room: NC 2/125) > > Ruhr-University Bochum > > Universittsstrae 150 > > 44780 Bochum, Germany > > > > phone: +49 234 3224216 > > email: adieckma(-)googlemail.com > > http://www.ruhr-uni-bochum.de/oc1/mitarbeiter/Arne-Dieckmann.html> From owner-chemistry@ccl.net Sun Apr 10 17:01:01 2011 From: "Phil Hasnip phil.hasnip=york.ac.uk" To: CCL Subject: CCL: FW: smearing with NWChem Message-Id: <-44340-110410164549-11769-uhQ/2i1PnZfP2RtelKC9Vw-.-server.ccl.net> X-Original-From: Phil Hasnip Content-Type: text/plain; format=flowed; charset=ISO-8859-1 Date: 10 Apr 2011 21:45:36 +0100 Mime-Version: 1.0 Sent to CCL by: Phil Hasnip [phil.hasnip ~ york.ac.uk] Dear Frank, >>all you need are E and E-TS and you can correct it yourself >As Huub noticed too, the T*S term is zero in all my cases with NWChem. >Looks like I have to re-run all the calculations. No, not at all. If the TS term is zero, then that means that the smearing you used didn't actually do anything. Why would that be? Well, imagine you set a smearing of 0.2eV, but the band-gap (or HOMO-LUMO gap if you prefer) is 3eV. In this case the smearing isn't enough to cause occupation of the conduction band (LUMO) so you don't actually have any partial occupancies and the entropy is zero. This in turn means there is no need for a correction to recover the zero-smearing energy -- the smearing made no difference so you've already calculated it! It won't have affected any of the other properties either. Yours, Phil Hasnip ------------------------------------------------------- Dr Phil Hasnip Email: pjh503#york.ac.uk Dept of Physics University of York Tel: +44 (0)1904 434624 York YO10 5DD From owner-chemistry@ccl.net Sun Apr 10 17:36:00 2011 From: "Julio Herrera herjulio|*|gmail.com" To: CCL Subject: CCL:G: In G03 is there an equivalent for ENPART MOPAC keyword? Message-Id: <-44341-110410114324-19557-XoD/hx10ws1Pgm8iiiAYnw]=[server.ccl.net> X-Original-From: "Julio Herrera" Date: Sun, 10 Apr 2011 11:43:22 -0400 Sent to CCL by: "Julio Herrera" [herjulio##gmail.com] I am running an organic molecule optimizations using GAUSSIAN 03 and I need to know the electron-electron repulsion and nuclear-electron energies within the optimized molecules, beside other interactions. In MOPAC these energies can be found using ENPART keyword. I wonder if within GAUSSIAN it is possible to have the energy values of the mentioned interactions. Any suggestion are welcome and much appreciated. Thank you Dr Julio Herrera Chemistry Department Simon Bolivar University Caracas-Venezuela