From owner-chemistry@ccl.net Mon Jan 24 06:48:00 2011 From: "Marcin Sterniczuk m.sterniczuk,,ichtj.waw.pl" To: CCL Subject: CCL:G: NBO analysis Message-Id: <-43735-110124064554-5042-KanKTdbbPmxh1P+/TgisNg*_*server.ccl.net> X-Original-From: "Marcin Sterniczuk" Date: Mon, 24 Jan 2011 06:45:53 -0500 Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk###ichtj.waw.pl] Hello, I have a problem with NBO analysis. How on +CO molecule example recognize hybrydization on carbon. What is hybrydization on orbital with unpaired electrone. One bonding orbital on carbon is sp3, two p and lone electron have orbital sp0,3. I know that sp0,3 we can describe sp. What we can do when some carbon centrum shows absurd like: one orbital sp3, one sp2, one sp and one p. That is a +CO part output from Gaussian 03W. (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99952) BD ( 1) C 1 - O 2 ( 28.51%) 0.5339* C 1 s( 24.94%)p 2.99( 74.66%)d 0.02( 0.39%) 0.0000 0.4639 -0.1850 0.7795 -0.0509 0.3691 -0.0133 0.0000 0.0000 0.0347 0.0000 0.0000 0.0425 -0.0304 ( 71.49%) 0.8455* O 2 s( 39.85%)p 1.49( 59.48%)d 0.02( 0.67%) 0.0000 0.6298 -0.0434 -0.7688 0.0247 0.0556 0.0059 0.0000 0.0000 0.0144 0.0000 0.0000 0.0697 -0.0403 2. (1.99959) BD ( 2) C 1 - O 2 ( 22.67%) 0.4761* C 1 s( 1.13%)p86.96( 98.32%)d 0.48( 0.55%) 0.0000 -0.0988 0.0394 -0.3676 0.0137 0.9208 -0.0114 0.0000 0.0000 0.0627 0.0000 0.0000 -0.0385 0.0065 ( 77.33%) 0.8794* O 2 s( 1.78%)p54.81( 97.77%)d 0.25( 0.45%) 0.0000 -0.1332 0.0092 -0.0390 -0.0061 0.9880 0.0032 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0116 0.0085 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.41%) 0.4734* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0142 0.0000 0.0729 0.0147 0.0000 0.0000 ( 77.59%) 0.8809* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0045 0.0000 -0.0651 -0.0131 0.0000 0.0000 4. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99926) LP ( 1) C 1 s( 76.76%)p 0.30( 23.20%)d 0.00( 0.03%) -0.0001 0.8757 0.0292 -0.4705 -0.0394 -0.0949 -0.0080 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0143 0.0089 7. (1.99335) LP ( 1) O 2 s( 58.46%)p 0.71( 41.47%)d 0.00( 0.07%) 0.0002 0.7641 0.0267 0.6311 0.0108 0.1273 0.0022 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0216 0.0135 8. (0.00673) RY*( 1) C 1 s( 64.49%)p 0.55( 35.30%)d 0.00( 0.21%) 0.0000 0.0883 0.7982 0.1569 0.5609 0.0317 0.1132 0.0000 0.0000 0.0154 0.0000 0.0000 0.0367 -0.0230 9. (0.00005) RY*( 2) C 1 s( 21.74%)p 2.25( 48.95%)d 1.35( 29.31%) 10. (0.00000) RY*( 3) C 1 s( 0.01%)p 1.00( 99.79%)d 0.00( 0.20%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 1.37%)p 2.07( 2.83%)d70.09( 95.80%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*( 8) C 1 s( 6.16%)p 1.75( 10.81%)d13.48( 83.03%) 16. (0.00000) RY*( 9) C 1 s( 3.40%)p 1.80( 6.13%)d26.63( 90.47%) 17. (0.00089) RY*( 1) O 2 s( 8.59%)p 4.64( 39.84%)d 6.00( 51.56%) 0.0000 0.0416 0.2902 -0.0794 -0.6136 -0.0160 -0.1238**************** -0.2411 **************** -0.5732 0.3590 18. (0.00003) RY*( 2) O 2 s( 11.89%)p 3.41( 40.51%)d 4.00( 47.61%) 19. (0.00000) RY*( 3) O 2 s( 0.57%)p99.99( 98.63%)d 1.41( 0.80%) 20. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00( 0.98%)d99.99( 99.01%) 22. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 23. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 24. (0.00000) RY*( 8) O 2 s( 78.85%)p 0.27( 21.07%)d 0.00( 0.08%) 25. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 26. (0.00041) BD*( 1) C 1 - O 2 ( 71.49%) 0.8455* C 1 s( 24.94%)p 2.99( 74.66%)d 0.02( 0.39%) 0.0000 0.4639 -0.1850 0.7795 -0.0509 0.3691 -0.0133 0.0000 0.0000 0.0347 0.0000 0.0000 0.0425 -0.0304 ( 28.51%) -0.5339* O 2 s( 39.85%)p 1.49( 59.48%)d 0.02( 0.67%) 0.0000 0.6298 -0.0434 -0.7688 0.0247 0.0556 0.0059 0.0000 0.0000 0.0144 0.0000 0.0000 0.0697 -0.0403 27. (0.00048) BD*( 2) C 1 - O 2 ( 77.33%) 0.8794* C 1 s( 1.13%)p86.96( 98.32%)d 0.48( 0.55%) 0.0000 -0.0988 0.0394 -0.3676 0.0137 0.9208 -0.0114 0.0000 0.0000 0.0627 0.0000 0.0000 -0.0385 0.0065 ( 22.67%) -0.4761* O 2 s( 1.78%)p54.81( 97.77%)d 0.25( 0.45%) 0.0000 -0.1332 0.0092 -0.0390 -0.0061 0.9880 0.0032 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0116 0.0085 28. (0.00000) BD*( 3) C 1 - O 2 ( 77.59%) 0.8809* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) ( 22.41%) -0.4734* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) Thank you From owner-chemistry@ccl.net Mon Jan 24 08:12:01 2011 From: "Dimitri Cavalcanti dimitricavalcanti::gmail.com" To: CCL Subject: CCL: UV/visible spectra Message-Id: <-43736-110121151423-23024-2IWJegrZpGzy5aXx9xU5IQ : server.ccl.net> X-Original-From: Dimitri Cavalcanti Content-Type: multipart/alternative; boundary=00163641634377501e049a60e4c0 Date: Fri, 21 Jan 2011 17:14:07 -0300 MIME-Version: 1.0 Sent to CCL by: Dimitri Cavalcanti [dimitricavalcanti+*+gmail.com] --00163641634377501e049a60e4c0 Content-Type: text/plain; charset=ISO-8859-1 Dear CCL Readers, We would like to calculate the UV/visible spectra of molecules that, to be properly described, may need more than a single determinant. Our molecules might behave like, for example, NO and ozone that need two determinants to be correctly described in the ground state. We would like to perform a CASSCF or CASPT2 to obtain the excitation energies. However, the problem is that we would also like to calculate transition dipole moments and/or oscillator strengths from the ground state. Our molecules have, in general, no more than between ten and twenty heavy atoms, and most of them have less than ten. Would any of you know a program that will enable us to obtain the results we are after: transition energies and dipoles and/or oscillator strengths > from a multiconfigurational ground state? Thank you very much in advance. Sincerely yours, Dimitri Cavalcanti --00163641634377501e049a60e4c0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL Readers,
=A0 =A0 =A0 =A0We would like to calculate the UV/visible spectra of molecu= les that, to
be properly described, may need more than a single determinant.
=A0 =A0 =A0 =A0Our molecules might behave like, for example, NO and ozone = that need two
determinants to be correctly described in the ground state.
We would like to perform a CASSCF or CASPT2 to obtain the excitation
energies. However, the problem is that we would also like to calculate
transition dipole moments and/or oscillator strengths from the ground
state.
Our molecules have, in general, no more than between ten and twenty heavy atoms, and most of them have less than ten.
=A0 =A0 =A0 =A0Would any of you know a program that will enable us to obta= in the results
we are after: transition energies and dipoles and/or oscillator strengths > from a multiconfigurational ground state?
=A0 =A0 =A0 =A0Thank you very much in advance.
=A0 =A0 =A0 =A0Sincerely yours,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Dimitri Cavalcanti


--00163641634377501e049a60e4c0-- From owner-chemistry@ccl.net Mon Jan 24 10:21:00 2011 From: "VITORGE Pierre 094605 Pierre.VITORGE-,-cea.fr" To: CCL Subject: CCL:G: NBO analysis Message-Id: <-43737-110124101547-28556-0mW+xGnL3QXqZBuDpTd3Nw ~ server.ccl.net> X-Original-From: "VITORGE Pierre 094605" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 24 Jan 2011 16:14:22 +0100 MIME-Version: 1.0 Sent to CCL by: "VITORGE Pierre 094605" [Pierre.VITORGE]![cea.fr] Marcin, I am simplifying your NBO output: 1. (1.99952) BD ( 1) C 1 - O 2 ( 28.51%) 0.5339* C 1 s( 24.94%)p 2.99( 74.66%) ( 71.49%) 0.8455* O 2 s( 39.85%)p 1.49( 59.48%) 2. (1.99959) BD ( 2) C 1 - O 2 ( 22.67%) 0.4761* C p86.96( 98.32%) ( 77.33%) 0.8794* O p54.81( 97.77%) 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.41%) 0.4734* C p 1.00( 99.45%) ( 77.59%) 0.8809* O p 1.00( 99.56%) 6. (1.99926) LP ( 1) C 1 s( 76.76%)p 0.30( 23.20%) 7. (1.99335) LP ( 1) O 2 s( 58.46%)p 0.71( 41.47%) to highlight qualitative interpretation: NBOs 1, 2 and 3 are for C-O triple bond NBOs 2 and 3 are virtually 100% from p orbitals they certainly correspond to 2 pi bonds, if you further look elsewhere in the NBO output, you will certainly find that the p orbitals are px and py, since the C-O axis is usually taken as the z geometric axis, for symmetry reason probably one NBO with only px functions, the other NBO with only py functions NBO 1 is built from one C sp hydrid and one O sp hydrid. The p function should now be a pz one: this is the sigma bond. The interpretation of the % of s and p functions need to consider the LPs and the "second order perturbation analysis" of the NBO output, since NBO1 and the LPs are certainly of same symmetry, namely sigma. 6 and 7 are lone pairs (LPs), they certainly are of sigma symmetry as NBO 1, and as NBO 1 built with s and pz functions. For this reason they should not be interpreted independently from NBO 1. Do not hesitate to contact me directly (pierre.vitorge//\\cea.fr) for more details: Using Section Second order perturbation analysis Having a more quantitative interpretation directly from the MOs used by Gaussian (pop=full) -- 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) http://www.lambe.univ-evry.fr/pvitorge http://www.vitorge.name Saclay : CEA, DEN, 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) -----Message d'origine----- De : owner-chemistry+pierre.vitorge==cea.fr|-|ccl.net [mailto:owner-chemistry+pierre.vitorge==cea.fr|-|ccl.net] De la part de Marcin Sterniczuk m.sterniczuk,,ichtj.waw.pl Envoyé : lundi 24 janvier 2011 12:46 Ŕ : VITORGE Pierre 094605 Objet : CCL:G: NBO analysis Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk###ichtj.waw.pl] Hello, I have a problem with NBO analysis. How on +CO molecule example recognize hybrydization on carbon. What is hybrydization on orbital with unpaired electrone. One bonding orbital on carbon is sp3, two p and lone electron have orbital sp0,3. I know that sp0,3 we can describe sp. What we can do when some carbon centrum shows absurd like: one orbital sp3, one sp2, one sp and one p. That is a +CO part output from Gaussian 03W. (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99952) BD ( 1) C 1 - O 2 ( 28.51%) 0.5339* C 1 s( 24.94%)p 2.99( 74.66%)d 0.02( 0.39%) 0.0000 0.4639 -0.1850 0.7795 -0.0509 0.3691 -0.0133 0.0000 0.0000 0.0347 0.0000 0.0000 0.0425 -0.0304 ( 71.49%) 0.8455* O 2 s( 39.85%)p 1.49( 59.48%)d 0.02( 0.67%) 0.0000 0.6298 -0.0434 -0.7688 0.0247 0.0556 0.0059 0.0000 0.0000 0.0144 0.0000 0.0000 0.0697 -0.0403 2. (1.99959) BD ( 2) C 1 - O 2 ( 22.67%) 0.4761* C 1 s( 1.13%)p86.96( 98.32%)d 0.48( 0.55%) 0.0000 -0.0988 0.0394 -0.3676 0.0137 0.9208 -0.0114 0.0000 0.0000 0.0627 0.0000 0.0000 -0.0385 0.0065 ( 77.33%) 0.8794* O 2 s( 1.78%)p54.81( 97.77%)d 0.25( 0.45%) 0.0000 -0.1332 0.0092 -0.0390 -0.0061 0.9880 0.0032 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0116 0.0085 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.41%) 0.4734* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0142 0.0000 0.0729 0.0147 0.0000 0.0000 ( 77.59%) 0.8809* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0045 0.0000 -0.0651 -0.0131 0.0000 0.0000 4. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99926) LP ( 1) C 1 s( 76.76%)p 0.30( 23.20%)d 0.00( 0.03%) -0.0001 0.8757 0.0292 -0.4705 -0.0394 -0.0949 -0.0080 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0143 0.0089 7. (1.99335) LP ( 1) O 2 s( 58.46%)p 0.71( 41.47%)d 0.00( 0.07%) 0.0002 0.7641 0.0267 0.6311 0.0108 0.1273 0.0022 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0216 0.0135 8. (0.00673) RY*( 1) C 1 s( 64.49%)p 0.55( 35.30%)d 0.00( 0.21%) 0.0000 0.0883 0.7982 0.1569 0.5609 0.0317 0.1132 0.0000 0.0000 0.0154 0.0000 0.0000 0.0367 -0.0230 9. (0.00005) RY*( 2) C 1 s( 21.74%)p 2.25( 48.95%)d 1.35( 29.31%) 10. (0.00000) RY*( 3) C 1 s( 0.01%)p 1.00( 99.79%)d 0.00( 0.20%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 1.37%)p 2.07( 2.83%)d70.09( 95.80%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*( 8) C 1 s( 6.16%)p 1.75( 10.81%)d13.48( 83.03%) 16. (0.00000) RY*( 9) C 1 s( 3.40%)p 1.80( 6.13%)d26.63( 90.47%) 17. (0.00089) RY*( 1) O 2 s( 8.59%)p 4.64( 39.84%)d 6.00( 51.56%) 0.0000 0.0416 0.2902 -0.0794 -0.6136 -0.0160 -0.1238**************** -0.2411 **************** -0.5732 0.3590 18. (0.00003) RY*( 2) O 2 s( 11.89%)p 3.41( 40.51%)d 4.00( 47.61%) 19. (0.00000) RY*( 3) O 2 s( 0.57%)p99.99( 98.63%)d 1.41( 0.80%) 20. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00( 0.98%)d99.99( 99.01%) 22. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 23. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 24. (0.00000) RY*( 8) O 2 s( 78.85%)p 0.27( 21.07%)d 0.00( 0.08%) 25. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 26. (0.00041) BD*( 1) C 1 - O 2 ( 71.49%) 0.8455* C 1 s( 24.94%)p 2.99( 74.66%)d 0.02( 0.39%) 0.0000 0.4639 -0.1850 0.7795 -0.0509 0.3691 -0.0133 0.0000 0.0000 0.0347 0.0000 0.0000 0.0425 -0.0304 ( 28.51%) -0.5339* O 2 s( 39.85%)p 1.49( 59.48%)d 0.02( 0.67%) 0.0000 0.6298 -0.0434 -0.7688 0.0247 0.0556 0.0059 0.0000 0.0000 0.0144 0.0000 0.0000 0.0697 -0.0403 27. (0.00048) BD*( 2) C 1 - O 2 ( 77.33%) 0.8794* C 1 s( 1.13%)p86.96( 98.32%)d 0.48( 0.55%) 0.0000 -0.0988 0.0394 -0.3676 0.0137 0.9208 -0.0114 0.0000 0.0000 0.0627 0.0000 0.0000 -0.0385 0.0065 ( 22.67%) -0.4761* O 2 s( 1.78%)p54.81( 97.77%)d 0.25( 0.45%) 0.0000 -0.1332 0.0092 -0.0390 -0.0061 0.9880 0.0032 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0116 0.0085 28. (0.00000) BD*( 3) C 1 - O 2 ( 77.59%) 0.8809* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) ( 22.41%) -0.4734* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) Thank youhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Jan 24 11:22:01 2011 From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre(-)univ-provence.fr" To: CCL Subject: CCL: UV/visible spectra Message-Id: <-43738-110124102602-30914-r3mbaxFFHjL9cEAd5MxYFA.:.server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 24 Jan 2011 16:23:25 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre{=}univ-provence.fr] Have a look to Molcas, it can do everything you need. Nicolas Ferre' Laboratoire Chimie Provence Universite' de Provence 2011/1/21 Dimitri Cavalcanti dimitricavalcanti::gmail.com : > Dear CCL Readers, >        We would like to calculate the UV/visible spectra of molecules that, > to > be properly described, may need more than a single determinant. >        Our molecules might behave like, for example, NO and ozone that need > two > determinants to be correctly described in the ground state. > We would like to perform a CASSCF or CASPT2 to obtain the excitation > energies. However, the problem is that we would also like to calculate > transition dipole moments and/or oscillator strengths from the ground > state. > Our molecules have, in general, no more than between ten and twenty heavy > atoms, and most of them have less than ten. >        Would any of you know a program that will enable us to obtain the > results > we are after: transition energies and dipoles and/or oscillator strengths >> from a multiconfigurational ground state? >        Thank you very much in advance. >        Sincerely yours, >                        Dimitri Cavalcanti > > > From owner-chemistry@ccl.net Mon Jan 24 11:57:01 2011 From: "Guilherme Luis Cordeiro guilhermecord**gmail.com" To: CCL Subject: CCL: Error on Optimization Message-Id: <-43739-110124114901-8385-n+Ozm/18DBLnSHt+qIhqcg]_[server.ccl.net> X-Original-From: "Guilherme Luis Cordeiro" Date: Mon, 24 Jan 2011 11:48:49 -0500 Sent to CCL by: "Guilherme Luis Cordeiro" [guilhermecord[a]gmail.com] Dear Members, I am trying to perform an optimization on a flavonoid molecule, but every time I receive a message of error like "open of exec.fil failed". What do you suggest me to do? Thanks. From owner-chemistry@ccl.net Mon Jan 24 13:05:00 2011 From: "Jim Kress ccl_nospam+*+kressworks.com" To: CCL Subject: CCL: UV/visible spectra Message-Id: <-43740-110124121210-7591-bUUoczPft4OT4E9zPxmejg a server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0004_01CBBBBF.DB0CFC00" Date: Mon, 24 Jan 2011 12:11:38 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam[*]kressworks.com] This is a multi-part message in MIME format. ------=_NextPart_000_0004_01CBBBBF.DB0CFC00 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Try ORCA http://www.thch.uni-bonn.de/tc/orca/ Jim > From: owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net] On Behalf Of Dimitri Cavalcanti dimitricavalcanti::gmail.com Sent: Friday, January 21, 2011 3:14 PM To: Kress, Jim Subject: CCL: UV/visible spectra Dear CCL Readers, We would like to calculate the UV/visible spectra of molecules that, to be properly described, may need more than a single determinant. Our molecules might behave like, for example, NO and ozone that need two determinants to be correctly described in the ground state. We would like to perform a CASSCF or CASPT2 to obtain the excitation energies. However, the problem is that we would also like to calculate transition dipole moments and/or oscillator strengths from the ground state. Our molecules have, in general, no more than between ten and twenty heavy atoms, and most of them have less than ten. Would any of you know a program that will enable us to obtain the results we are after: transition energies and dipoles and/or oscillator strengths > from a multiconfigurational ground state? Thank you very much in advance. Sincerely yours, Dimitri Cavalcanti ------=_NextPart_000_0004_01CBBBBF.DB0CFC00 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Try ORCA

 

http://www.thch.uni-bonn.de= /tc/orca/

 

Jim

 

From:= = owner-chemistry+ccl_nospam=3D=3Dkressworks.com]|[ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com]|[ccl.net] On = Behalf Of Dimitri Cavalcanti = dimitricavalcanti::gmail.com
Sent: Friday, January 21, 2011 = 3:14 PM
To: Kress, Jim
Subject: CCL: = UV/visible spectra

 

Dear CCL Readers,
      =  We would like to calculate the UV/visible spectra of molecules = that, to
be properly described, may need more than a single = determinant.
       Our molecules might behave = like, for example, NO and ozone that need two
determinants to be = correctly described in the ground state.
We would like to perform a = CASSCF or CASPT2 to obtain the excitation
energies. However, the = problem is that we would also like to calculate
transition dipole = moments and/or oscillator strengths from the ground
state.
Our = molecules have, in general, no more than between ten and twenty = heavy
atoms, and most of them have less than ten.
    =    Would any of you know a program that will enable us to = obtain the results
we are after: transition energies and dipoles = and/or oscillator strengths
> from a multiconfigurational ground = state?
       Thank you very much in = advance.
       Sincerely yours,
    =                   =  Dimitri Cavalcanti

------=_NextPart_000_0004_01CBBBBF.DB0CFC00-- From owner-chemistry@ccl.net Mon Jan 24 13:40:00 2011 From: "Nick Isachenkov i.nick.++.mail.ru" To: CCL Subject: CCL: optimization of excited states Message-Id: <-43741-110124133614-6375-cAxdac+z2cmC44+ppphDfg++server.ccl.net> X-Original-From: "Nick Isachenkov" Date: Mon, 24 Jan 2011 13:36:13 -0500 Sent to CCL by: "Nick Isachenkov" [i.nick ~~ mail.ru] I have a ticklish question. Recently I tried to optimize first 3 excited states of molecules of interest. In Foresman in 9 chapter there are some examples on how to do it, but only under HF/CIS level of theory, so it unaccebtible. When I try to do the same with DFT/TD level my calculation drop down. Can you advise me. From owner-chemistry@ccl.net Mon Jan 24 14:51:00 2011 From: "P.D.Jarowski*|*surrey.ac.uk" To: CCL Subject: CCL: Energy Decomposition and reaction coordinate Message-Id: <-43742-110124121210-7592-steYR7b9dvBMAW9QR5Mn3g,server.ccl.net> X-Original-From: Date: Mon, 24 Jan 2011 18:50:37 +0000 Sent to CCL by: [P.D.Jarowski||surrey.ac.uk] [Subject changed by CCL Moderator] Dear all, Is there a reliable method for doing energy decomposition analysis along a reaction coordinate? I.e. for a reaction rather than a intermolecular interaction. Please let me know. Best, Peter ***Sent via RoadSync® for Android™ From owner-chemistry@ccl.net Mon Jan 24 16:08:00 2011 From: "=?iso-8859-15?q?=D6d=F6n_Farkas?= farkas * chem.elte.hu" To: CCL Subject: CCL: Error on Optimization Message-Id: <-43743-110124123737-6070-zMILTpvmv9mlYVcLy9F7tA : server.ccl.net> X-Original-From: =?iso-8859-15?q?=D6d=F6n_Farkas?= Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-15" Date: Mon, 24 Jan 2011 18:37:12 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-15?q?=D6d=F6n_Farkas?= [farkas,+,chem.elte.hu] Hi, We certainly need a few more information: Used program with version number, operating system, last lines of output file with the error message. Best wishes, Odon Odon Farkas Associate Professor Laboratory of Chemical Informatics Institute of Chemistry Eötvös Loránd University, Budapest 1/A Pázmány Péter sétány H-1117 Budapest, Hungary Cellphone: +36-30-2553111 On Monday 24 January 2011 17:48:49 Guilherme Luis Cordeiro guilhermecord**gmail.com wrote: > Sent to CCL by: "Guilherme Luis Cordeiro" [guilhermecord[a]gmail.com] > Dear Members, > > I am trying to perform an optimization on a flavonoid molecule, but every > time I receive a message of error like "open of exec.fil failed". What do > you suggest me to do? > > Thanks. From owner-chemistry@ccl.net Mon Jan 24 23:02:00 2011 From: "Lochana C Menikarachchi lochanac,yahoo.com" To: CCL Subject: CCL:G: Tryptophan Transitions Message-Id: <-43744-110124225933-19452-iyacllJWk5TDNUsafFq9BA[]server.ccl.net> X-Original-From: "Lochana C Menikarachchi" Date: Mon, 24 Jan 2011 22:59:31 -0500 Sent to CCL by: "Lochana C Menikarachchi" [lochanac%x%yahoo.com] Hi, Does anybody know how to assign theoretically predicted tryptophan UV transitions as La and Lb. According to what I've read so far this is done by reorienting trp on the xy plane in a certain way and measuring a certain angle between the molecular axis of trp and the xy components of the electronic transition dipole moment. Is this the only criteria or is it based on this, oscillator strength and visualizing the MOs? I have gaussian 09 TDDFT outputs of proteins where the trp is treated at the QM level and rest with the MM. The molecule is in standard orientation. (according to gaussian manual it is in center of nuclear charge orientation..I have no idea what that is?) I believe the transition moments are given wrt this orientation. I couldn't quite figure out how to measure this angle starting from the gaussian log file. Any ideas? Thanks. Lochana