From owner-chemistry@ccl.net Wed Oct 25 05:01:01 2017 From: "Susi Lehtola susi.lehtola*o*alumni.helsinki.fi" To: CCL Subject: CCL: regarding ionization potential Message-Id: <-53045-171024154006-11481-hM0A5thQV7mCOX3UXEbo3Q*_*server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Tue, 24 Oct 2017 22:39:57 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola%alumni.helsinki.fi] On 10/24/2017 07:16 PM, Anuj Tripathi tranuj.:.gmail.com wrote: > > Sent to CCL by: "Anuj Tripathi" [tranuj- -gmail.com] It is possible > to get negative ionization potential with the help of theoretical > calculation? Actually i calculated ionization potential for one of > the molecule but i get negative value. Please suggest me whether my > calculation is correct or not A negative ionization potential means the system will spontaneously emit electrons, because they are not bound. You're not saying what your system is or how you're calculating the ionization potential, so it's impossible to say whether the calculations are correct or not. -- ------------------------------------------------------------------ Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor susi.lehtola-.-alumni.helsinki.fi University of Helsinki http://www.helsinki.fi/~jzlehtol Finland ------------------------------------------------------------------ Susi Lehtola, dosentti, FT tutkijatohtori susi.lehtola-.-alumni.helsinki.fi Helsingin yliopisto http://www.helsinki.fi/~jzlehtol ------------------------------------------------------------------ From owner-chemistry@ccl.net Wed Oct 25 07:29:00 2017 From: "anuj tripathi tranuj*|*gmail.com" To: CCL Subject: CCL:G: regarding ionization potential Message-Id: <-53046-171025072239-11720-Qy34UurLqywvJgettWgPGg:-:server.ccl.net> X-Original-From: anuj tripathi Content-Type: multipart/alternative; boundary="001a114feeb6a4d241055c5d45ab" Date: Wed, 25 Oct 2017 16:52:33 +0530 MIME-Version: 1.0 Sent to CCL by: anuj tripathi [tranuj/./gmail.com] --001a114feeb6a4d241055c5d45ab Content-Type: text/plain; charset="UTF-8" Actually i used Gaussian software for calculation of IP. But nowhere in literature i have found negative IP. I have done calculation for 10 molecule only one is showing negative value. Similar is case for Electron Affinity(EA). I calculated these parameters in terms of charge transport properties. On Wed, Oct 25, 2017 at 1:09 AM, Susi Lehtola susi.lehtola*o* alumni.helsinki.fi wrote: > > Sent to CCL by: Susi Lehtola [susi.lehtola%alumni.helsinki.fi] > On 10/24/2017 07:16 PM, Anuj Tripathi tranuj.:.gmail.com wrote: > >> >> Sent to CCL by: "Anuj Tripathi" [tranuj- -gmail.com] It is possible >> to get negative ionization potential with the help of theoretical >> calculation? Actually i calculated ionization potential for one of >> the molecule but i get negative value. Please suggest me whether my >> calculation is correct or not >> > > A negative ionization potential means the system will spontaneously emit > electrons, because they are not bound. > > You're not saying what your system is or how you're calculating the > ionization potential, so it's impossible to say whether the calculations > are correct or not. > -- > ------------------------------------------------------------------ > Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor > susi.lehtola[-]alumni.helsinki.fi University of Helsinki > http://www.helsinki.fi/~jzlehtol Finland > ------------------------------------------------------------------ > Susi Lehtola, dosentti, FT tutkijatohtori > susi.lehtola[-]alumni.helsinki.fi Helsingin yliopisto > http://www.helsinki.fi/~jzlehtol > ------------------------------------------------------------------http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > --001a114feeb6a4d241055c5d45ab Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Actually i used Gaussian software for calculation of IP. B= ut nowhere in literature i have found negative IP. I have done calculation = for 10 molecule only one is showing negative value. Similar is case for Ele= ctron Affinity(EA).
I calculated these parameters in terms of charge tr= ansport properties.

On Wed, Oct 25, 2017 at 1:09 AM, Susi Lehtola = susi.lehtola*o*alumni.helsinki.fi= <owner-chemistry]-[ccl.net> wrote:

Sent to CCL by: Susi Lehtola [susi.lehtola%alumni.helsinki.fi]
On 10/24/2017 07:16 PM, Anuj Tripathi tranuj.:.gmail.com wrote:

Sent to CCL by: "Anuj=C2=A0 Tripathi" [tranuj- -gmail.com] It is possi= ble
to get negative ionization potential with the help of theoretical
calculation? Actually i calculated ionization potential for one of
the molecule but i get negative value. Please suggest me whether my
calculation is correct or not

A negative ionization potential means the system will spontaneously emit el= ectrons, because they are not bound.

You're not saying what your system is or how you're calculating the= ionization potential, so it's impossible to say whether the calculatio= ns are correct or not.
--
-----------------------------------------------------------------= -
Mr. Susi Lehtola, PhD=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Junior= Fellow, Adjunct Professor
susi.lehtola[-]alumni.helsinki.fi=C2=A0 =C2=A0University of Helsin= ki
http://www.helsinki.fi/~jzlehtol=C2=A0 Finland
-----------------------------------------------------------------= -
Susi Lehtola, dosentti, FT=C2=A0 =C2=A0 =C2=A0 =C2=A0 tutkijatohtori
susi.lehtola[-]alumni.helsinki.fi=C2=A0 =C2=A0Helsingin yliopisto<= br> http://www.helsinki.fi/~jzlehtol
-----------------------------------------------------------------= -




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--001a114feeb6a4d241055c5d45ab-- From owner-chemistry@ccl.net Wed Oct 25 09:32:01 2017 From: "Susi Lehtola susi.lehtola#alumni.helsinki.fi" To: CCL Subject: CCL:G: regarding ionization potential Message-Id: <-53047-171025090306-11683-chKzFRpKWzla0G5wkLXr3g..server.ccl.net> X-Original-From: Susi Lehtola Content-Language: it-IT Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 25 Oct 2017 16:02:56 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola=alumni.helsinki.fi] On 10/25/2017 02:22 PM, anuj tripathi tranuj*|*gmail.com wrote: > Actually i used Gaussian software for calculation of IP. But nowhere > in literature i have found negative IP. I have done calculation for > 10 molecule only one is showing negative value. Similar is case for > Electron Affinity(EA). I calculated these parameters in terms of > charge transport properties. You're still not describing your calculations. What's the system, the method and the basis set? If your ionization potential which is defined as X + IP -> X+ + e- is negative, it means your system is trying to ionize by itself: X -> X+ + e- + (-IP) The electron affinity is defined as X + e- -> X- + EA so again if you have a negative EA, then X- will try to decay to X + e-, which is hardly surprising if already your IP is negative. One simple case where this should be happen is where you compute the IP and EA for an anion, but fail to use a basis set augmented with diffuse functions and/or estimate IP and EA from DFT orbital energies which are known to be very poor for anions. -- ------------------------------------------------------------------ Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor susi.lehtola_+_alumni.helsinki.fi University of Helsinki http://www.helsinki.fi/~jzlehtol Finland ------------------------------------------------------------------ Susi Lehtola, dosentti, FT tutkijatohtori susi.lehtola_+_alumni.helsinki.fi Helsingin yliopisto http://www.helsinki.fi/~jzlehtol ------------------------------------------------------------------ From owner-chemistry@ccl.net Wed Oct 25 10:08:00 2017 From: "Igors Mihailovs igorsm|,|cfi.lu.lv" To: CCL Subject: CCL: regarding ionization potential Message-Id: <-53048-171025021414-20782-QS/MWBQecfSIZVEgjEYwng~!~server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------06F004E5DC466E928F147D04" Date: Wed, 25 Oct 2017 09:14:05 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm!^!cfi.lu.lv] This is a multi-part message in MIME format. --------------06F004E5DC466E928F147D04 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Anuj, What type of molecule are You talking about? Is it some transition metal complex? For example, if I look at the Frost diagram for manganese, I see that the energy of Mn²⁺ ion is lower than that of manganese metal. If You don't have any X-type ligand, this can well be Your case (if I am understanding that correctly; I don't usually calculate anything for transition metals). With best regards, Igors Mihailovs PhD student, RTU Research assistant, ISSP UL On 24/10/17 19:16, Anuj Tripathi tranuj.:.gmail.com wrote: > Sent to CCL by: "Anuj Tripathi" [tranuj- -gmail.com] > It is possible to get negative ionization potential with the help of > theoretical calculation? > Actually i calculated ionization potential for one of the molecule but i > get negative value. Please suggest me whether my calculation is correct or > not> > -- Ar cieņu, Igors Mihailovs Organisko materiālu laboratorija LU CFI --------------06F004E5DC466E928F147D04 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Anuj,

What type of molecule are You talking about? Is it some transition metal complex? For example, if I look at the Frost diagram for manganese, I see that the energy of Mn²⁺ ion is lower than that of manganese metal. If You don't have any X-type ligand, this can well be Your case (if I am understanding that correctly; I don't usually calculate anything for transition metals).

With best regards,
Igors Mihailovs
PhD student, RTU
Research assistant, ISSP UL

On 24/10/17 19:16, Anuj Tripathi tranuj.:.gmail.com wrote:
Sent to CCL by: "Anuj  Tripathi" [tranuj- -gmail.com]
It is possible to get negative ionization potential with the help of 
theoretical calculation?
Actually i calculated ionization potential for one of the molecule but i 
get negative value. Please suggest me whether my calculation is correct or 
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--
Ar cieņu,
Igors Mihailovs
Organisko materiālu laboratorija
LU CFI
--------------06F004E5DC466E928F147D04-- From owner-chemistry@ccl.net Wed Oct 25 13:31:01 2017 From: "Elaine Meng meng[A]cgl.ucsf.edu" To: CCL Subject: CCL: UCSF Chimera 1.12 release Message-Id: <-53049-171025123757-30188-28LKxnDA+OEom0goIgQ42Q() server.ccl.net> X-Original-From: "Elaine Meng" Date: Wed, 25 Oct 2017 12:37:55 -0400 Sent to CCL by: "Elaine Meng" [meng[a]cgl.ucsf.edu] A new production release of UCSF Chimera (version 1.12) is available: http://www.rbvi.ucsf.edu/chimera/download.html Download is free for noncommercial use. Platforms: Windows, Mac OS X, Linux. New since version 1.11 (see release notes for the full list): http://www.rbvi.ucsf.edu/chimera/docs/relnotes/1.12.html General I/O, Display: * Updated URLs for fetching PDB, mmCIF, EDS * improved initial display of EDS difference map (shows both positive and negative isosurfaces) * "click-to-center" mouse mode (default Ctrl-right button) uses surface vertex instead of entire surface * "clip" and "thickness" commands prevent placing the back plane in front of the front plane Structure Analysis and Modeling: * AmberTools updated to version 17 * Add Charge uses precalculated charges for NAD and NDP * Morph Conformations "core fraction" exposed for more control over hinge detection * "hbonds" command option to show as dashed or dotted lines Bugfixes * Mol2 output includes metal-coordination bonds * Dock Prep consistent handling of alternate locations in adjacent residues Note: most new development focuses on ChimeraX, also available: http://www.rbvi.ucsf.edu/chimerax/ Enjoy! On behalf of the Chimera team, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco