Hello,
1 You can use IOp(6/80=1) keyword to print Mayer bond order, or use
"bndidx" keyword in NBO 3.1 program (as you mentioned in another post on CCL) to
obtain Wiberg bond order in natural atomic orbital basis (if NLMO keyword is
also specified, NLMO bond order will be printed together). Besides, if you want
to gain deeper insight on bond order or want to calculate other types of bond
order, you can use Multiwfn program (http://multiwfn.codeplex.com). By using .fch file as input, aside from
Mayer bond order, you can also obtain multi-center bond order, Mulliken bond
order (can be decomposed to MO contribution), orbital occupancy-perturbed Mayer
bond order (see JCTC,8,908), Wiberg bond order in Lowdin basis, fuzzy bond order
(see JPCA,109,9904) and Laplacian bond order.
2 In general EDA analysis is used to decompose interaction energy into
physical components, such as electrostatic term, exchange-repulsion term,
polarization term, etc. Gaussian itself doesn't support EDA. To perform EDA
analysis you can use such as GAMESS-US, Q-Chem and ADF program.
3 You can use Multiwfn program to draw curve map, plane map (including
contour map, color-filled map, relief map, vector field map, etc.) or isosurface
map for ELF. The operation is quite easy and the calculation speed is rather
fast, please consult the related examples given in Section 4.3, 4.4 and 4.5 of
the program manual. The required input file (.wfn or .wfx or .fch) can be
directly produced by G09. In addition, topology analysis of ELF is also
supported and can be directly visualized in Multiwfn, see Section 4.2 for
example. Note that in some examples what is discussed is LOL (localized orbital
locator) rather than ELF, in fact LOL and ELF are very similar, and the
operation steps are completely exchangeable.
PS: In the upcoming release (version 3.0) of this program, integration of ELF basin will be available, thus such as average electron population and multipole moments in ELF basins will be able to be calculated.
PS: In the upcoming release (version 3.0) of this program, integration of ELF basin will be available, thus such as average electron population and multipole moments in ELF basins will be able to be calculated.
Best wishes,
Tian Lu
School of Chemical and Biological Engineering
University of Science and Technology Beijing
No.30, XueYuan road, HaiDian district, Beijing, P. R. China
--- On Mon, 2/18/13, Bijan Mondal mondal.bijan a gmail.com <owner-chemistry**ccl.net> wrote:
From: Bijan Mondal mondal.bijan a gmail.com <owner-chemistry**ccl.net>
Subject: CCL:G: EDA-ELF calculations.
To: "Lu, Tian " <sobjubao**yahoo.com.cn>
Date: Monday, February 18, 2013, 2:17 PM
Dear Users,
I need couple of suggestions regarding my DFT calculations as I am very new in this area.
1. How can I calculate bond order/multiplicity of any compound? How can I extract the DATA from my output file.
2. What is the EDA analysis and how does it helps us? How to set an EDA calculations and which portion of my output I have to look at?
3. How to do ELF calculations and how to visualize them?
I have access to Gaussian09 only.
Could you please help me by answering my quarries. I appreciate your help.
Thank you in advance.
With best regards,
Bijan
--
"There are no such electron-deficient compounds,only theory-deficient chemists." -- R.E. RundleBijan Mondal
Research ScholarMob: 7667156593
Department of Chemistry
I.I.T Madras
Chennai