From owner-chemistry@ccl.net Wed May 31 01:16:01 2017
From: "Tian Lu sobereva(-)sina.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Using GDMA with molden file
Message-Id: <-52818-170531011309-27312-zLrP9BhtLs7d5nt59tzycA++server.ccl.net>
X-Original-From: "Tian  Lu" <sobereva[-]sina.com>
Date: Wed, 31 May 2017 01:13:07 -0400


Sent to CCL by: "Tian  Lu" [sobereva!^!sina.com]
Dear Amr Hamed,

Multiwfn (http://sobereva.com/multiwfn) is able to load Molden input file, and its subfunction 2 of main function 100 can export wavefunction to .fch format, therefore Multiwfn can be used as a .molden->.fch converter. Please have a try.

Please note that the .molden input file outputted by Terachem may be not fully compatible with Multiwfn (.molden file outputted by a lot of programs is not standard. Since I am not a Termchem user I am unable to check the compatiblity). In this case you should use Molden2AIM program to standardize the .molden file first, and then load the newly generated .molden file to Multiwfn.

--------------------------------

Best wishes,

Dr. Tian Lu


----- Original Message -----
> From: "amr hamed dramr83 .. gmail.com" <owner-chemistry(_)ccl.net>
Subject: CCL:G: Using GDMA with molden file
Date: 2017-05-31 07:50


Sent to CCL by: "amr hamed" [dramr83 . gmail.com]
Dear all,
I am looking for a way to use Stone's GDMA with a molden file created by
Terachem. I know that molden can be converted to wfn or wfx using molden2aim
however GDMA accepts only fchk (gaussian formatted check file) as an input.
With best regards,
Amr Hamed


From owner-chemistry@ccl.net Wed May 31 14:23:00 2017
From: "Marcel Swart marcel.swart++icrea.cat" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: DFT17poll has started
Message-Id: <-52819-170531140434-3245-mECEtd1PPRgNec1/1COwSQ,+,server.ccl.net>
X-Original-From: "Marcel  Swart" <marcel.swart++icrea.cat>
Date: Wed, 31 May 2017 14:04:32 -0400


Sent to CCL by: "Marcel  Swart" [marcel.swart=-=icrea.cat]
The 2017 edition of the Annual DFT Popularity Poll HAS STARTED. 
Your preferences for the poll can be entered at www.marcelswart.eu/dft-poll
or directly at http://www.surveymoz.com/s/DFTPoll2017/

This year's edition continues with the new format of having three questions.
With the third question participants can indicate for each functional on the list
(both Primera and Segona Divisi 2017), 
what is their preference for a total of 11 properties (see also Rule #8):
	 Reaction barriers
	 Vibrational frequencies, Normal modes, Thermodynamics
	 Dispersion energy, - stacking
	 Hydrogen bonds
	 Excitation energies and chiroptical properties
	 Main group elements
	 Transition metals
	 Relativistic elements
	 NMR shieldings, NMR couplings
	 Geometries
	 Spin-state splittings
For each of these properties one can choose between the following five preferences:
++ Love it ; + Like it ; 0 Neutral ; - Dislike it ; -- Hate it
(only for the third question)

If wanted one can save the (partial) answers, and then continue later.
This has been added to enable one to respond to the third question in all time that is needed.

As usual the poll ends on October 1, after which a news item will be published
with the 2017 results, and the full results will be made available through
www.marcelswart.eu/dft-poll (just as was done for the 2010-2016 editions).

Best regards,

Marcel Swart
Matthias Bickelhaupt
Miquel Duran