From owner-chemistry@ccl.net Tue Apr 15 05:20:00 2014 From: "Olasunkanmi Lukman Olawale walecomuk^^yahoo.co.uk" To: CCL Subject: CCL: Negative Ionization potential Message-Id: <-49919-140415031110-4842-pAYEQfwvtfYRz819Ec2p8Q=server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="-1953309981-1972220241-1397545863=:45781" Date: Tue, 15 Apr 2014 08:11:03 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk\a/yahoo.co.uk] ---1953309981-1972220241-1397545863=:45781 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Morgan,=0AFrom the definition of IP it is not expected to be negative. A= negative IP will literarily interprete to loss of energy upon removal of e= lectron which is not realistic. Perhaps you may want to share how you got t= he IP values for us to have better understanding of what could be wrong.=0A= =0ABest Wishes.=0A=0A=0A=A0=0ALukman Olawale Olasunkanmi=0A=0ACurrent Addre= ss:=0ADepartment of Chemistry,=0AFaculty of Agriculture, Science and Techno= logy,=0ANorth West University (Mafikeng Campus),=0ASouth Africa.=0ACell: +2= 7710156252 OR +27747614116=0A=0APermanent Address:=0ADepartment of Chemistr= y,=0AObafemi Awolowo University,=0AIle-Ife,=0ANigeria.=0ACell: +234 805 240= 1564=0A=0A=0A=0A________________________________=0A From: Susi Lehtola sus= i.lehtola#alumni.helsinki.fi =0ATo: "Olasunkanmi, = Olawale Lukman " =0ASent: Monday, 14 April = 2014, 21:15=0ASubject: CCL: Negative Ionization potential=0A =0A=0A=0ASent = to CCL by: Susi Lehtola [susi.lehtola..alumni.helsinki.fi]=0AOn Mon, 14 Apr= 2014 09:32:19 -0400=0A"Morgan Durand durand_morgan ~ yahoo.fr" =0Awrote:=0A> Sent to CCL by: "Morgan=A0 Durand" [durand_mo= rgan:+:yahoo.fr]=0A> Dear All,=0A> =0A> I have to compute ionization potent= ial for neutral or ionic forms via DFT. I benchmarked several functional an= d basis set based on litterature data (Fu & al., JACS 2005, 127, 7227-7234)= . Finally, I used TURBOMOLE associated with PBE0 def2-TZVPPD for final ener= gy calculation. Computed IP are very close to the litterature data (both ex= perimental and calculated).=0A> =0A> Lately, I computed IP for almost 100 c= ompounds. For some of them, DFT calculation leads to negative ionization po= tential.=0A> =0A> What does it means ? That something went wrong in my calc= ulation ? Or that these compounds can't be ionized ? Anything else ?=0A=0AT= he ionization potential (IP) is the energy necessary to pull out an=0Aelect= ron from a system, away to infinity.=0A=0AA negative IP simply means that t= he electron is not bound: it would=0Ainstantaneously fly away from the syst= em.=0A=0AThis can either be due to the basic physics/chemistry (e.g. a bad= =0Ageometry), or an artifact of the calculation (e.g. insufficient basis=0A= set or level of theory, or calculation wasn't converged).=0A=0AYou don't sp= ecify which ionization potential or the actual method you=0Ause (Delta-SCF?= ), so I can't really tell what's the case here. But if I=0Awere you, I'd ch= eck the geometries first.=0A-- =0A-----------------------------------------= ----------------------=0AMr. Susi Lehtola, PhD=A0 =A0 =A0 =A0 =A0 =A0 Rese= arch Associate=0Asusi.lehtola*_*alumni.helsinki.fi=A0 Department of Applie= d Physics=0Ahttp://www.helsinki.fi/~jzlehtol Aalto University=0A=A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Finland=0A-----= ----------------------------------------------------------=0ASusi Lehtola, = FT=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tutkijatohtori=0Asusi.lehtola*_*alumn= i.helsinki.fi=A0 Fysiikan laitos=0Ahttp://www.helsinki.fi/~jzlehtol Aalto= -yliopisto=0A--------------------------------------------------------------= -=0A=0A=0A=0A-=3D This is automatically added to each message by the mailin= g script =3D-=0ATo recover the email address of the author of the message, = please change=0Athe strange characters on the top line to the #%# sign. You c= an also=0A=0A=0AE-mail= to subscribers: CHEMISTRY#%#ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net= /cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQU= EST#%#ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage=0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemist= ry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.ccl.= net=0A=0A=0AConferences: http://server.ccl.net= /chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.= net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with= 5.7.1 error, check:=0A=A0 =A0 =A0=0A=0ARTF= I: http://www.ccl.net/chemistry/aboutccl/instructions/ ---1953309981-1972220241-1397545863=:45781 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Morgan,
From the definition of IP it is not expected to= be negative. A negative IP will literarily interprete to loss of energy up= on removal of electron which is not realistic. Perhaps you may want to shar= e how you got the IP values for us to have better understanding of what cou= ld be wrong.

Best Wishes.

 =
Lukman Olaw= ale Olasunkanmi

Current Address= :
Department of Chemistry,
Faculty of Agricul= ture, Science and Technology,
North West University (Mafike= ng Campus),
South Africa.
Cell: +2771015625= 2 OR +27747614116

Permanent Address:
Department of Chemistry,Obafemi Awolowo University,
Ile-Ife,
Nigeria.
Cell: +234 805 240 1564

From: Susi Lehtola susi.lehtola#alumni.helsinki.fi <= owner-chemistry#%#ccl.net>
To: "Olasunkanmi, Olawale Lukman " <walecomuk#%#yahoo.co.uk&= gt;
Sent: Monday, 14 = April 2014, 21:15
Subject: CCL: N= egative Ionization potential


Sent to CCL by: Susi Lehtola [susi.lehtola..alumni.helsinki.fi]=
On Mon, 14 Apr 2014 09:32:19 -0400
"Morgan Durand durand_morgan ~ ya= hoo.fr" <owner-chemistry*_*ccl.net>
wrote:
> Sent to CCL by:= "Morgan  Durand" [durand_morgan:+:yahoo.fr]
> Dear All,
>=
> I have to compute ionization potential for neutral or ionic forms= via DFT. I benchmarked several functional and basis set based on litteratu= re data (Fu & al., JACS 2005, 127, 7227-7234). Finally, I used TURBOMOL= E associated with PBE0 def2-TZVPPD for final energy calculation. Computed I= P are very close to the litterature data (both experimental and calculated)= .
>
> Lately, I computed IP for almost 100 compounds. For some= of them, DFT calculation leads to negative ionization potential.
>
> What does it means ? That something went wrong= in my calculation ? Or that these compounds can't be ionized ? Anything el= se ?

The ionization potential (IP) is the energy necessary to pull o= ut an
electron from a system, away to infinity.

A negative IP sim= ply means that the electron is not bound: it would
instantaneously fly a= way from the system.

This can either be due to the basic physics/che= mistry (e.g. a bad
geometry), or an artifact of the calculation (e.g. in= sufficient basis
set or level of theory, or calculation wasn't converged= ).

You don't specify which ionization potential or the actual method= you
use (Delta-SCF?), so I can't really tell what's the case here. But = if I
were you, I'd check the geometries first.
--
---------------= ------------------------------------------------
Mr. Susi Lehtola, PhD&n= bsp;           Research Associate
susi.lehtola*_*alumni.helsinki.fi  Department of Applie= d Physics
http://www.helsinki.fi/~jzlehtol Aalto University
    &n= bsp;                     =         Finland
------------------------------------= ---------------------------
Susi Lehtola, FT        =           Tutkijatohtori
susi.lehtola*_*alumni.= helsinki.fi  Fysiikan laitos
http://www.helsinki.fi/~jzlehtol Aalto-yliop= isto
---------------------------------------------------------------
=


-=3D This is automatically added to each message by the mailing= script =3D-
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---1953309981-1972220241-1397545863=:45781-- From owner-chemistry@ccl.net Tue Apr 15 12:52:00 2014 From: "Simon Cross simon() moldiscovery.com" To: CCL Subject: CCL: ABSCIEX & Molecular Discovery joint meeting 2014 for ADME and MetID Message-Id: <-49920-140415105110-2592-g2aoWDOdXMN7lH/875c1YA{=}server.ccl.net> X-Original-From: Simon Cross Content-Type: multipart/alternative; boundary="------------010900050809050507050504" Date: Tue, 15 Apr 2014 16:51:00 +0200 MIME-Version: 1.0 Sent to CCL by: Simon Cross [simon.:.moldiscovery.com] This is a multi-part message in MIME format. --------------010900050809050507050504 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear colleagues, we are very pleased to announce the joint user meeting between Molecular Discovery and AB SCIEX. This meeting will show the new features of MetaSite, Mass-MetaSite, WebMetabase from Molecular Discovery as well as Metabolite Pilot WP from ABSCIEX, practical hands on sessions on these software with the experts and presentations from users on how they enhance their workflows by using our software. The meeting is addressed to ADME, Metabolite Identification experts and users of Metabolite Pilot/MetaSite-MassMetaSite-WebMetabase users, and will be held at the Molecular Discovery facilities in Perugia, Italy, on the 15th and 16th of May 2014. The number of places are limited, please, contact us as soon as possible Ismael Zamora (ismael[at]moldiscovery[dot]com) Gary Impey (gary[dot]impey[at]absciex[dot]com) The meeting program and the location details are available here: http://www.moldiscovery.com/blog/wp-content/uploads/2014/04/MD-ABSCIEX-jointMeeting2014.pdf Kind regards, Simon Dr. Simon Cross Snr Scientist & Product Manager Molecular Discovery Ltd Email: simon[at]moldiscovery[dot]com Molecular Discovery provides robust, high-quality and innovative computational methods addressing pharmaceutical needs in the field of drug discovery, including methods for virtual screening, lead optimisation, ADME modelling and metabolism research. Molecular Discovery software products offer calculation of accurate Molecular Interaction Fields for structure-based design (GRID), water prediction for structure-based design (FLAP), ligand-based and structure-based virtual screening (FLAP), pharmacophore elucidation (FLAP), metabolism prediction (MetaSite), metabolite identification (Mass-MetaSite), scaffold hopping (SHOP), pKa prediction (MoKa), 3D-QSAR modeling (FLAP, Pentacle) to improve efficiency in modern drug discovery. More information can be found on the main page: http://www.moldiscovery.com/ --------------010900050809050507050504 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear colleagues, we are very pleased to announce the joint user meeting between Molecular Discovery and AB SCIEX.

This meeting will show the new features of MetaSite, Mass-MetaSite, WebMetabase from Molecular Discovery as well as Metabolite Pilot WP from ABSCIEX, practical hands on sessions on these software with the experts and presentations from users on how they enhance their workflows by using our software.

The meeting is addressed to ADME, Metabolite Identification experts and users of Metabolite Pilot/MetaSite-MassMetaSite-WebMetabase users, and will be held at the Molecular Discovery facilities in Perugia, Italy, on the 15th and 16th of May 2014.

The number of places are limited, please, contact us as soon as possible

Ismael Zamora (ismael[at]moldiscovery[dot]com)
Gary Impey (gary[dot]impey[at]absciex[dot]com)

The meeting program and the location details are available here:
http://www.moldiscovery.com/blog/wp-content/uploads/2014/04/MD-ABSCIEX-jointMeeting2014.pdf

Kind regards,

Simon

Dr. Simon Cross
Snr Scientist & Product Manager
Molecular Discovery Ltd
Email: simon[at]moldiscovery[dot]com

Molecular Discovery provides robust, high-quality and innovative computational methods addressing pharmaceutical needs in the field of drug discovery, including methods for virtual screening, lead optimisation, ADME modelling and metabolism research.

Molecular Discovery software products offer calculation of accurate Molecular Interaction Fields for structure-based design (GRID), water prediction for structure-based design (FLAP), ligand-based and structure-based virtual screening (FLAP), pharmacophore elucidation (FLAP), metabolism prediction (MetaSite), metabolite identification (Mass-MetaSite), scaffold hopping (SHOP), pKa prediction (MoKa), 3D-QSAR modeling (FLAP, Pentacle) to improve efficiency in modern drug discovery.

More information can be found on the main page:
http://www.moldiscovery.com/
 --------------010900050809050507050504-- From owner-chemistry@ccl.net Tue Apr 15 14:42:00 2014 From: "Durand Morgan durand_morgan::yahoo.fr" To: CCL Subject: CCL: Negative Ionization potential Message-Id: <-49921-140415143631-5958-zudBhsUCkaPjx56trKMNRg%%server.ccl.net> X-Original-From: Durand Morgan Content-Type: multipart/alternative; boundary="-254560263-1603565274-1397586982=:44282" Date: Tue, 15 Apr 2014 19:36:22 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Durand Morgan [durand_morgan+*+yahoo.fr] ---254560263-1603565274-1397586982=:44282 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,=0A=0AThank you very much=A0for your replies.=0A=0AHere is the pro= tocole I used for both M and M-1e- forms of the molecule.=0A=0AConformation= al search (Based on Balloon + BP-86 SVP +BP-86 TZVP)=0ABP-86 TZVP frequency= analysis to check for a true minimum=0APBE0 def2-TZVP Geometry optimizatio= n=0APBE0 def2-TZVPPD Single point energy =0A=0ABased on these calculations,= I compute the adiabatic IP based on the energy difference corrected with t= he enthalpic and entropic correction. =0A=0AAs suggested, I checked the ini= tial geometry of the molecules leading to negative IP. =0AAll of them have = a carboxylate=A0in alpha of an amine group. For the lowest energy=A0M+ form= , the amine group seems planar or nearly planar. I guess it=A0would=A0be=A0= suspect for the M form but=A0I don't know in the case of the M+ form.=0A=0A= Any ideas ?=0A=0ABest Regards,=0A=0AMorgan=0A=0A=0ALe Mardi 15 avril 2014 1= 1h46, Olasunkanmi Lukman Olawale walecomuk^^yahoo.co.uk a =E9crit :=0A =0AHi Morgan,=0AFrom the definition of IP it is not = expected to be negative. A negative IP will literarily=0A interprete to los= s of energy upon removal of electron which is not realistic. Perhaps you ma= y want to share how you got the IP values for us to have better understandi= ng of what could be wrong.=0A=0ABest Wishes.=0A=0A=0A=0ALukman Olawale Olas= unkanmi=0A=0ACurrent Address:=0ADepartment of Chemistry,=0AFaculty of Agric= ulture, Science and Technology,=0ANorth West University (Mafikeng Campus),= =0ASouth Africa.=0ACell: +27710156252 OR +27747614116=0A=0APermanent Addres= s:=0ADepartment of Chemistry,=0AObafemi Awolowo University,=0AIle-Ife,=0ANi= geria.=0ACell: +234 805 240 1564=0A=0A =0A=0A______________________________= __=0A From: Susi Lehtola susi.lehtola#alumni.helsinki.fi =0ATo: "Olasunkanmi, Olawale Lukman " = =0ASent: Monday, 14 April 2014, 21:15=0ASubject: CCL: Negative Ionization p= otential=0A =0A=0A=0ASent to CCL by: Susi Lehtola [susi.lehtola..alumni.he= lsinki.fi]=0AOn Mon, 14 Apr 2014 09:32:19 -0400=0A"Morgan Durand durand_mor= gan ~ yahoo.fr" =0Awrote:=0A> Sent to CCL by: "M= organ=A0 Durand" [durand_morgan:+:yahoo.fr]=0A> Dear All,=0A> =0A> I have t= o compute ionization potential for neutral or ionic forms via DFT. I benchm= arked several functional and basis set based on litterature data (Fu & al.,= JACS 2005, 127, 7227-7234). Finally, I used TURBOMOLE associated with PBE0= def2-TZVPPD for final energy calculation. Computed IP are very close to th= e litterature data (both experimental and calculated).=0A> =0A> Lately, I c= omputed IP for almost 100 compounds. For some of them, DFT calculation lead= s to negative ionization=0A potential.=0A> =0A> What does it means ? That s= omething went wrong in my calculation ? Or that these compounds can't be io= nized ? Anything else ?=0A=0AThe ionization potential (IP) is the energy ne= cessary to pull out an=0Aelectron from a system, away to infinity.=0A=0AA n= egative IP simply means that the electron is not bound: it would=0Ainstanta= neously fly away from the system.=0A=0AThis can either be due to the basic = physics/chemistry (e.g. a bad=0Ageometry), or an artifact of the calculatio= n (e.g. insufficient basis=0Aset or level of theory, or calculation wasn't = converged).=0A=0AYou don't specify which ionization potential or the actual= method you=0Ause (Delta-SCF?), so I can't really tell what's the case here= . But if I=0Awere you, I'd check the geometries first.=0A-- =0A------------= ---------------------------------------------------=0AMr. Susi Lehtola, PhD= =A0 =A0 =A0 =A0 =A0 =A0 Research=0A Associate=0Asusi.lehtola*_*alumni.hels= inki.fi=A0 Department of Applied Physics=0Ahttp://www.helsinki.fi/~jzlehto= l Aalto University=0A=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 Finland=0A-------------------------------------------------= --------------=0ASusi Lehtola, FT=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tutkij= atohtori=0Asusi.lehtola*_*alumni.helsinki.fi=A0 Fysiikan laitos=0Ahttp://w= ww.helsinki.fi/~jzlehtol Aalto-yliopisto=0A--------------------------------= -------------------------------=0A=0A=0A=0A-=3D This is automatically added= to each message by the mailing script =3D-=0ATo recover the email address = of the author of the message, please change=0Athe strange characters on the= top=0A line to the %a% sign. You can=0A also=0A=0AE-mail to subscribers: C= HEMISTRY%a%ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/sen= d_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST%a%ccl.net or= use=0A=A0 =A0 =A0=0A=0ASub= scribe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.s= html=0A=0A/=0A=0AJob:= http://www.ccl.net/jobs=0AConferences: http://server.ccl.net/chemistry/ann= ouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/= searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error, = check:=0A=A0 =A0 =A0=0A=0ARTFI: http://www.= ccl.net/chemistry/aboutccl/instructions/ ---254560263-1603565274-1397586982=:44282 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=
Dear All,
 
Thank you= very much for your replies.
 
Here is the protocole I used for both M and M-1e- forms of the mo= lecule.
 <= /div>
Conformational = search (Based on Balloon + BP-86 SVP +BP-86 TZVP)
BP-86 TZVP frequency ana= lysis to check for a true minimum
PBE0 def2-TZVP Geometry optimization
PBE0 def2-TZVPPD Single point ener= gy
 
Based on these calc= ulations, I compute the adiabatic IP based on the energy difference correct= ed with the enthalpic and entropic correction.
 
As suggested, I checked the initial geometry of th= e molecules leading to negative IP.
All of them have a carboxylate in alpha of an am= ine group. For the lowest energy M+ form, the amine group seems planar= or nearly planar. I guess it would be suspect for the M form b= ut I don't know in the case of the M+ form.
 
Any ideas ?
 
Best Regards,
 
Morgan
&n= bsp;
 
=
Le Mardi 15 avril 2014 11h46, Olasunkanmi Lukman Olawale waleco= muk^^yahoo.co.uk <owner-chemistry]![ccl.net> a =E9crit :
Hi Morgan,
From the definition of IP it is not = expected to be negative. A negative IP will literarily=0A interprete to los= s of energy upon removal of electron which is not realistic. Perhaps you ma= y want to share how you got the IP values for us to have better understandi= ng of what could be wrong.

Best Wishes= .

 <= /div>
Lukman = Olawale Olasunkanmi

Current Address:
<= font style=3D"background-color: rgb(255, 255, 255);">Department of Chemistry,
Faculty of Agricu= lture, Science and Technology,
North West Un= iversity (Mafikeng Campus),
South Africa.Cell: +27710156252=0A OR +27747614116

Permanent Address:
Departm= ent of Chemistry,
Obafemi Awolowo University= ,
Ile-Ife,
Ni= geria.
Cell: +234 805 240 1564

=
From: Susi Lehtola susi.lehtola#alum= ni.helsinki.fi=0A <owner-chemistry%a%ccl.net>
<= span style=3D"font-weight: bold;">To: "Olasunkanmi, Olawale Lukm= an " <walecomuk%a%yahoo.co.uk>
Sent: Monday, 14 April 2014,=0A 21:15
Subject: CCL:= Negative Ionization potential


Sen= t to CCL by: Susi Lehtola [susi.lehtola..alumni.helsinki.fi]
On Mon, 14 Apr 2014 09:32:19 -0400
"Morgan Durand dur= and_morgan ~ yahoo.fr" <owner-chemistry*_*ccl.net>
= wrote:
> Sent to CCL by: "Morgan  Durand" [durand= _morgan:+:yahoo.fr]
> Dear All,
>=
> I have to compute ionization potential for neutral= or ionic forms via DFT. I benchmarked several functional and basis set bas= ed on litterature data (Fu & al., JACS 2005, 127, 7227-7234). Finally, = I used TURBOMOLE associated with PBE0 def2-TZVPPD for final energy calculat= ion. Computed IP are very close to the litterature data (both experimental = and calculated).
>
> Lately, I comp= uted IP for almost 100 compounds. For some of them, DFT calculation leads t= o negative ionization=0A potential.
>
> What does it means ? That something went wrong in my calculation ? = Or that these compounds can't be ionized ? Anything else ?

The ionization potential (IP) is the energy necessary = to pull out an
electron from a system, away to infinity.<= br clear=3D"none">
A negative IP simply means that the el= ectron is not bound: it would
instantaneously fly away fr= om the system.

This can either be due = to the basic physics/chemistry (e.g. a bad
geometry), or = an artifact of the calculation (e.g. insufficient basis
s= et or level of theory, or calculation wasn't converged).
=
You don't specify which ionization potential or the actu= al method you
use (Delta-SCF?), so I can't really tell wh= at's the case here. But if I
were you, I'd check the geometries first.
--
----------------------------------------------------= -----------
Mr. Susi Lehtola, PhD      &nb= sp;     Research=0A Associate
susi.lehtola*_*a= lumni.helsinki.fi  Department of Applied Physics
http://www.helsinki.fi/~jzlehtol Aalto University
                &nbs= p;                 Finland
---------------------------------------------------------------Susi Lehtola, FT            =       Tutkijatohtori
susi.lehtola*_*alumni= .helsinki.fi  Fysiikan laitos
h= ttp://www.helsinki.fi/~jzlehtol Aalto-yliopisto
-----= ----------------------------------------------------------



-=3D This is automatically added to each message by the mailing script =3D-
To recover the email address of the author of the message, p= lease change
the strange characters on the top=0A line to= the %a% sign. You can=0A also

E-mail = to subscribers: CHEMISTRY%a%ccl.net or use:<= br clear=3D"none">      h= ttp://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: C= HEMISTRY-REQUEST%a%ccl.net or use
     = ; http://www.ccl.net/cgi-bin/ccl/send_cc= l_message

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Job: http://www.ccl.net/jobs
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Search Messages:= http://www.ccl.net/chemistry/searchc= cl/index.shtml

If your mail bounce= s from CCL with 5.7.1 error, check:
      = http://www.ccl.net/spamm= ers.txt

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=


=0A
---254560263-1603565274-1397586982=:44282-- From owner-chemistry@ccl.net Tue Apr 15 19:42:00 2014 From: "Jinsong Zhao jszhao/a\yeah.net" To: CCL Subject: CCL: Mopac6 and Mopac7 code Message-Id: <-49922-140415193858-29540-cvaocfg4VKboJcBhkRAXNA+*+server.ccl.net> X-Original-From: Jinsong Zhao Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 15 Apr 2014 16:38:46 -0700 MIME-Version: 1.0 Sent to CCL by: Jinsong Zhao [jszhao++yeah.net] Hi there, I have googled and found that there are various copy of Mopac6 and Mopac7 code with different patch level. However, the reliability can not be justified. Thus, I am wondering whether there is a copy of Mopac6 and/or Mopac7 that are considered as credible by you, the computational chemist. Thank you very much for any hints. Best wishes, Jinsong