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[求助]
gaussian view 打开fchk文件出现问题
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在超算上计算的Gaussian，做完计算后，用formchk命令把chk转成fchk后，用gaussian view也打不开fchk文件，出现以下提示： CConnectionGFCHK:  arse_GFCHK() Missing or bad data: Alpha Orbital Energies Last line read = 669 这是什么原因啊？怎么解决？ |
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oyljw
至尊木虫 (职业作家)
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PLEASE ADVISE ME AS TO WHY THE FOLLOWING ERROR IS COMING UP WHENEVER I OPEN A .CHK FILE IN G09W. CConnectionGFCHK::parse-GFCHK() Missing or bad data: Alpha Orbital Energies Line Number 702 From owner-chemistry@ccl.net Fri Apr 1 03:50:00 2011 From: "Andrew Voronkov drugdesign%yandex.ru" To: CCL Subject: CCL: Are there LigandScout users here? Sent to CCL by: Andrew Voronkov [drugdesign[]yandex.ru] Hello! I am interested to find other LigandScout users to be able to discuss questions related to software work, I have several questions on LigandScout 3.0. Subject: CCL: absolute hardness Before you get too far in your calculations, you should probably read the references I have provided below. While the theoretical basis for Absolute Electronegativity and Absolute Hardness is well grounded, the calculations are not as straight forward as some would have you believe. Most moderate to high level QM calculations will give you a pretty good value for the ionization potential (I) (or the HOMO energy if you are using the Koopman's theorem approach). However, the electron affinity (A) is another matter. The "natural" way to calculate I and A for use in hardness calculations is from total electronic energy calculations on the N-1, N and N+1 electron systems using the geometry of the neutral molecule. I is then I=E(N-1)-E(N) and A is E(N)-E(N-1). The Koopmans approach assigns I as -HOMO energy and A as -LUMO energy. The problem arises when negative electon affinities are encountered as a result of the DFT calculations. The values you get for A are often dicated by the size of the diffuse orbitals used in the calculation The cautions about using electron affinities calculated using standand DFT methods and some work arounds are described in Proft et al. Faraday Discussions 135, 151 (2007), Tozer and Proft, J Phys Chem A109, 8923 (2005), Puiatu et al., Physical Chemistry Chemical Physics 10, 1394 (2008), Puiatu et al., Physical Chemistry Chemical Physics 11, 9013 (2009) > Dear all > I need some information on the molecular absolute hardness in my study, > but I don't know how to calculate it and which data I need to compute in > gaussion 09. Therefore, I need a detail computational process, formulas or > examples on gaining the molecular absolute hardness. > Any help will be appreciated, I am looking forward to your timely reply > Sincerely yours> Before you get too far in your calculations, you should probably read the r= eferences I have provided below.=A0 While the theoretical basis for Absolut= e Electronegativity and Absolute Hardness is well grounded, the calculation= s are not as straight forward as some would have you believe.=A0 Most moder= ate to high level QM calculations will give you a pretty good value for the= ionization potential (I) (or the HOMO energy if you are using the Koopman&= #39;s theorem approach).=A0 However, the electron affinity (A) is another matter.=A0 The "natu= ral" way to calculate I and A for use in hardness calculations is from= total electronic energy calculations on the N-1, N and N+1 electron system= s using the geometry of the neutral molecule. I is then I=3DE(N-1)-E(N) and= A is E(N)-E(N-1). The Koopmans approach assigns I as -HOMO energy=A0 and A= as -LUMO energy.=A0 The problem arises when negative electon affinities ar= e encountered as a result of the DFT calculations.=A0 The values you get fo= r A are often dicated by the size of the diffuse orbitals used in the calcu= lation The cautions about using electron affinities calculated using standand = DFT methods and some work arounds are described in Proft et al. Faraday Dis= cussions 135, 151 (2007), Tozer and Proft,=A0 J Phys Chem A109, 8923 (2005)= , Puiatu et al., Physical Chemistry Chemical Physics 10, 1394 (2008),=A0 = =A0 Puiatu et al., Physical Chemistry Chemical Physics 11, 9013 (2009) =A0 =A0I need some information on the molecular absolute hardness in my st= udy, but I don't know how to calculate it and which data I =A0need to c= ompute in gaussion 09. Therefore, I need a detail computational process, fo= rmulas or examples on gaining the molecular absolute hardness. =A0 =A0Any help will be appreciated, I am looking forward to your timely reply Sent to CCL by: "Adrian Stevens" [adrian.stevens],[accelrys.com] As part of the release of Discovery Studio 3.0, Accelrys is very pleased to announce the extension of our webinar series to now include customer and software partner-led presentations. Subject: CCL: absolute hardness Content-Type: multipart/alternative; From owner-chemistry@ccl.net Fri Apr 1 23:26:00 2011 From: "Peng Yun ericyunp- -gmail.com" To: CCL Subject: CCL:G: About antiferromagnetic coupling Thanks for Dr.Gorelsky's suggestion,but the problem I faced now is how to choose the orbital to be reordered or--if I use AOMix--how to choose the fragment?In Gaussian's examples,they didn't say much about this.Is there any references that can be helpful? Any suggestions will be appreciated! Many thanks in advance. > Dear CCLers: > I'm new to Gaussian,so I try to reproduce some example at Gaussian's > website.But I'm confused about one.In the "Antiferromagnetic coupling" > example of gauss03--www.gaussian.com/g_tech/antiferr_g03.htm--it tries to > reorder the orbitals,and choose some orbitals changed to .What I'm > confused is the criterion that it choose the orbitals to be reordered.Why >they choose these orbitals to be reordered. >yes, that's indeed a confusing method. A much better (simpler and 100% >reliable) method is to take fragment orbitals and generate an >appropriate guess wavefunction. See Appendix II of the AOMix manual >(http://www.sg-chem.net/aomix/AOMix-manual.pdf) for details. >Best regards, > Serge Gorelsky |
3楼2011-08-19 22:05:20
oyljw
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zhou2009(金币+1): 2011-08-19 21:26:26
zhou2009(金币+1): 2011-08-19 21:26:26
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http://www.ccl.net/cca/archived-messages/11/04/01 这个里面有提及 不过我没看懂 正郁闷中..... |
2楼2011-08-19 20:57:06
oyljw
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★ ★
zhou2009(金币+2): 2011-08-20 21:35:23
zhou2009(金币+2): 2011-08-20 21:35:23
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http://muchong.com/bbs/viewthread.php?tid=2193788 这个也许对你有帮助！！！！！！！！！！！！ |
4楼2011-08-20 10:23:12
oyljw
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5楼2011-08-20 11:52:43
