Question about Fukui Reactivity Parameters from Chemcraft's developers

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Hi...

The Chemcraft's[1] developer team is evaluating the addition of Fukui Reactivity Rarameters from Nwchem output file, but he has some doubts about the example file "prop_h2o.out" I sent to him.


This is the message that Chemcraft's developers sent to me:

> The structure of this file is unclear for me.
> At lines 554 and 1439 the mulliken populations are printed, and
> they are quite different. Do they belong to different geometries or different computation methods?

> Chemcraft usually divides the output file into several sections
> corresponding to different computation jobs; in this file, the
> second "job" does not contain a section with atomic coordinates.


Could someone who understands about this issue contact with Prof. Grigoriy Andrienko at e-mail:
gr_andrienko@chemcraftprog.com

Best regards, A.G
Edited On 8:18:18 AM PDT - Sun, Mar 26th 2017 by Rintontin

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echo

start h2o_fukui

title "Reactivity for H2O from HF-SCF optimized geometry"
charge 0

geometry units angstroms print xyz nocenter
  O     0.00000000     0.00000000    -0.09938506
H 0.75408596 0.00000000 0.47402192
H -0.75408596 0.00000000 0.47402192
end

basis
 * library 6-31G*
end

task scf energy

charge 1
dft
xc b3lyp
mult 2
fukui
print "Fukui information"
end

task dft energy

How can I get the atomic coordinates for "task dft energy" second job?
Edited On 7:41:21 AM PDT - Tue, Mar 28th 2017 by Rintontin


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