From owner-chemistry@ccl.net Thu Apr 9 06:30:01 2015 From: "=?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= gjgarcia-.-ujaen.es" To: CCL Subject: CCL: Density of States with ORCA Message-Id: <-51228-150409060612-22840-AE2Bx6uJnrERs+muoW8avA[-]server.ccl.net> X-Original-From: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 09 Apr 2015 12:06:02 +0200 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= [gjgarcia^_^ujaen.es] Dear all Does anyone know how to get density of states (of different molecular fragments) from ORCA ouput files? I know that MoCalc2012 software provides total density of States (DOS), but i'm unable to obtain partial density of States thanks in advance Gregorio -- Gregorio García Moreno, PhD e-mail: gjgarcia~!~ubu.es Department of Chemistry University of Burgos Plaza Misael Bañuelos s/n 09001 Burgos - Spain From owner-chemistry@ccl.net Thu Apr 9 08:16:00 2015 From: "Ignacio Faustino i.faustino+/-rug.nl" To: CCL Subject: CCL: 2015 Martini Coarse-Graining Workshop Message-Id: <-51229-150409080641-27495-l/GvznfEo2jKzjpeqd4OjQ|*|server.ccl.net> X-Original-From: "Ignacio Faustino" Date: Thu, 9 Apr 2015 08:06:39 -0400 Sent to CCL by: "Ignacio Faustino" [i.faustino#rug.nl] Dear colleagues, hereby I would like to draw your attention to a Martini coarse-grain modeling workshop we are organizing in Groningen at the end of this summer. We will organize lectures discussing back-ground, philosophy, and theory of coarse-graining in general and the Martini coarse- grained model in particular. Moreover, we will also have hands-on sessions experiencing aspects of the model, getting practical experience with running, setting-up, and developing new or refined Martini models. Experienced users will be available for guidance and discussion. The number of participants is limited to 40, and you will be admitted on a first-come-first-serve basis. So do not wait too long to apply! Application CLOSES May 15, 2015, or earlier when full. Please find the tentative programe and register here: http://cgmartini.nl/cgmartini/index.php/324-2015-martini-workshop All queries/questions/remarks should be sent by email to mdsecr[]rug.nl. We hope to see you in Groningen! Siewert-Jan Marrink From owner-chemistry@ccl.net Thu Apr 9 08:55:00 2015 From: "Subrahmanyam Sappati subrahmanyamsappati-.-gmail.com" To: CCL Subject: CCL:G: Analysis of POP=FULL IOP(3/33=1,3/36=-1) Message-Id: <-51230-150409085319-16983-DpA+X+r7rEv5/1qpVvicCg,,server.ccl.net> X-Original-From: Subrahmanyam Sappati Content-Type: multipart/alternative; boundary=089e013c70547f6e5405134a217a Date: Thu, 9 Apr 2015 18:23:14 +0530 MIME-Version: 1.0 Sent to CCL by: Subrahmanyam Sappati [subrahmanyamsappati^gmail.com] --089e013c70547f6e5405134a217a Content-Type: text/plain; charset=ISO-8859-1 Dear ccl users / all, I am calculating partial density of states of metal organic frame work (Fe-CHNO). I optimized the geometry followed by I performed post processing computation with mentioned IOP and POP = full. I am using B3LYP hybrid functional and Lanl2dz basis for Iron (Fe) metal and additionally I used 6-31g(d) for C, H, N, and O atoms. 1) Can I calculate density of states of degenerate d-orbitals (dxy, dyz, dzx, dx2-y2, dz2) of Fe metal ? 2) While I am looking to output file of Gaussian, I found Gross Orbital Population Analysis as following : Gross orbital populations: 1 1 1 Fe 1S 0.39844 2 2S 2.00069 3 3S *-0.03356* Is it negative value also allowed ? If it allows what it signifies ? 4 4PX 2.00102 5 4PY 2.00054 6 4PZ 2.00070 7 5PX 0.10674 8 5PY 0.10490 9 5PZ 0.11135 10 6PX 0.03151 11 6PY 0.03558 12 6PZ 0.02988 13 7D 0 1.23721 14 7D+1 0.79602 15 7D-1 0.95566 16 7D+2 1.18725 17 7D-2 1.09136 18 8D 0 0.26848 19 8D+1 0.21761 20 8D-1 0.22989 21 8D+2 0.23887 22 8D-2 0.25389 Why there exist 22 orbitals for Iron (Fe) metal though it has 16 electrons > from Lanl2dz pseudopotential ? Is it due to Lanl2dz basis set which has 22 basis functions ? How can I explain 7D0, 7D+1, 7D-1, 7D+2 and 7D-2. May I equate with d orbitals ((dxy, dyz, dzx, dx2-y2, dz2) ? Thanks in advance Regards Subrahmanyam -- Subrahmanyam.Sappati C/o Dr. Prasenjit Ghosh IISER PUNE Pin code : 411 008 Phone : +91 94 03 59 35 18 --089e013c70547f6e5405134a217a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear ccl users / all,

I am calculating partial de= nsity of states of metal organic frame work (Fe-CHNO). I optimized the geom= etry followed by I performed post processing computation with mentioned IOP= and POP =3D full. I am using B3LYP hybrid functional and Lanl2dz basis for= Iron (Fe) metal and additionally I used 6-31g(d) for C, H, N, and O atoms.=

1) Can I calculate=A0 density of states of degenerate d-orbita= ls (dxy, dyz, dzx, dx2-y2, dz2) of Fe metal=A0 ?
2) While I am looki= ng to output file of Gaussian, I found Gross Orbital Population Analysis as= following :

=A0=A0=A0=A0 Gross orbital populations:
=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1<= br>=A0=A0=A0=A0 1 1=A0=A0 Fe 1S=A0=A0=A0=A0=A0=A0=A0 0.39844
=A0=A0=A0= =A0 2=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0 2.00069
=A0=A0=A0=A0 = 3=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0 -0.03356=A0=A0 Is it neg= ative value also allowed ? If it allows what it signifies ?
=A0=A0=A0=A0= 4=A0=A0=A0=A0=A0=A0=A0 4PX=A0=A0=A0=A0=A0=A0 2.00102
=A0=A0=A0=A0 5=A0= =A0=A0=A0=A0=A0=A0 4PY=A0=A0=A0=A0=A0=A0 2.00054
=A0=A0=A0=A0 6=A0=A0=A0= =A0=A0=A0=A0 4PZ=A0=A0=A0=A0=A0=A0 2.00070
=A0=A0=A0=A0 7=A0=A0=A0=A0=A0= =A0=A0 5PX=A0=A0=A0=A0=A0=A0 0.10674
=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0= 5PY=A0=A0=A0=A0=A0=A0 0.10490
=A0=A0=A0=A0 9=A0=A0=A0=A0=A0=A0=A0 5PZ= =A0=A0=A0=A0=A0=A0 0.11135
=A0=A0=A0 10=A0=A0=A0=A0=A0=A0=A0 6PX=A0=A0= =A0=A0=A0=A0 0.03151
=A0=A0=A0 11=A0=A0=A0=A0=A0=A0=A0 6PY=A0=A0=A0=A0= =A0=A0 0.03558
=A0=A0=A0 12=A0=A0=A0=A0=A0=A0=A0 6PZ=A0=A0=A0=A0=A0=A0 0= .02988
=A0=A0=A0 13=A0=A0=A0=A0=A0=A0=A0 7D 0=A0=A0=A0=A0=A0 1.23721
= =A0=A0=A0 14=A0=A0=A0=A0=A0=A0=A0 7D+1=A0=A0=A0=A0=A0 0.79602
=A0=A0=A0 = 15=A0=A0=A0=A0=A0=A0=A0 7D-1=A0=A0=A0=A0=A0 0.95566
=A0=A0=A0 16=A0=A0= =A0=A0=A0=A0=A0 7D+2=A0=A0=A0=A0=A0 1.18725
=A0=A0=A0 17=A0=A0=A0=A0=A0= =A0=A0 7D-2=A0=A0=A0=A0=A0 1.09136
=A0=A0=A0 18=A0=A0=A0=A0=A0=A0=A0 8D = 0=A0=A0=A0=A0=A0 0.26848
=A0=A0=A0 19=A0=A0=A0=A0=A0=A0=A0 8D+1=A0=A0=A0= =A0=A0 0.21761
=A0=A0=A0 20=A0=A0=A0=A0=A0=A0=A0 8D-1=A0=A0=A0=A0=A0 0.2= 2989
=A0=A0=A0 21=A0=A0=A0=A0=A0=A0=A0 8D+2=A0=A0=A0=A0=A0 0.23887
= =A0=A0=A0 22=A0=A0=A0=A0=A0=A0=A0 8D-2=A0=A0=A0=A0=A0 0.25389

=
Wh= y there exist 22 orbitals for=A0 Iron (Fe) metal though it has 16 electrons= from Lanl2dz pseudopotential ? Is it due to Lanl2dz basis set which has 22= basis functions ? How can I explain 7D0, 7D+1,=A0 7D-1, 7D+2 and 7D-2.=A0= May I equate with d orbitals ((dxy, dyz, dzx, dx2-y2, dz2) ?

=
Th= anks in advance


Regards
Subrahmanyam
--

Subr= ahmanyam.Sappati
C/o Dr. Pra= senjit Ghosh
IISER PUNE
P= in code : 411 008

Phone : = +91 94 03 59 35 18

--089e013c70547f6e5405134a217a-- From owner-chemistry@ccl.net Thu Apr 9 09:32:01 2015 From: "ejjp . ejjuarezperez/./gmail.com" To: CCL Subject: CCL: Density of States with ORCA Message-Id: <-51231-150409083625-5928-OIx7Prv3tRih/ECs50966w[]server.ccl.net> X-Original-From: "ejjp ." Content-Type: multipart/alternative; boundary=e89a8f64272cfd59e7051349e4b7 Date: Thu, 9 Apr 2015 14:36:18 +0200 MIME-Version: 1.0 Sent to CCL by: "ejjp ." [ejjuarezperez,gmail.com] --e89a8f64272cfd59e7051349e4b7 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I think that Multiwfn can do it (via molden). http://multiwfn.codeplex.com= / Best regards, Emilio 2015-04-09 12:06 GMT+02:00 Gregorio Garc=C3=ADa Moreno gjgarcia-.-ujaen.es = < owner-chemistry..ccl.net>: > > Sent to CCL by: =3D?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=3D?=3D [gjgar= cia^_^ > ujaen.es] > Dear all > Does anyone know how to get density of states (of different molecular > fragments) from ORCA ouput files? > I know that MoCalc2012 software provides total density of States (DOS), > but i'm unable to obtain partial density of States > thanks in advance > Gregorio > > -- > Gregorio Garc=C3=ADa Moreno, PhD > e-mail: gjgarcia ~ ubu.es > Department of Chemistry > University of Burgos > Plaza Misael Ba=C3=B1uelos s/n > 09001 Burgos - Spain > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/ > chemistry/announcements/conferences/> > > --e89a8f64272cfd59e7051349e4b7 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I think that Multiwfn can d= o it (via molden). =C2=A0http://multiwfn.codeplex.com/=

Best = regards,

Emilio

2015-04-09 12:06 GMT+02:00 Gregorio Garc=C3=ADa Moreno gjgarcia-.= -ujaen.es <owner-chemistry..ccl.net>:

Sent to CCL by: =3D?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8= =3D?=3D [gjgarcia^_^ujaen.es<= /a>]
Dear all
Does anyone know how to get density of states (of different molecular fragm= ents) from ORCA ouput files?
I know that MoCalc2012 software provides total density of States (DOS), but= i'm unable to obtain partial density of States
thanks in advance
Gregorio

--
Gregorio Garc=C3=ADa Moreno, PhD
e-mail: gjgarcia ~ ubu.es Department of Chemistry
University of Burgos
Plaza Misael Ba=C3=B1uelos s/n
09001 Burgos - Spain



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--e89a8f64272cfd59e7051349e4b7-- From owner-chemistry@ccl.net Thu Apr 9 15:37:01 2015 From: "Reinaldo Pis Diez pis_diez- -quimica.unlp.edu.ar" To: CCL Subject: CCL: Density of States with ORCA Message-Id: <-51232-150409134447-28972-aK4FZLVdz8QrFu5qltcq7A**server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 09 Apr 2015 14:44:21 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [pis_diez\a/quimica.unlp.edu.ar] Gregorio, I don't know if you can get that information with a "single click". Instead, you could try the different options to the %output keyword to get Mulliken analysis of MOs in terms of atoms . Then, you should combine that information with the set of eigenvalues of your system and find the way to go from a discrete set of points to a continuous representation. Sorry for not being more specific. Regards, Reinaldo On 04/09/2015 07:06 AM, Gregorio García Moreno gjgarcia-.-ujaen.es wrote: > > Sent to CCL by: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= > [gjgarcia^_^ujaen.es] > Dear all > Does anyone know how to get density of states (of different > molecular fragments) from ORCA ouput files? > I know that MoCalc2012 software provides total density of States > (DOS), but i'm unable to obtain partial density of States > thanks in advance > Gregorio > -- Reinaldo Pis Diez PhD in Chemistry Principal Researcher - CONICET (Argentina) Associated Professor - UNLP (Argentina) Email: pis_diez.at.quimica.unlp.edu.ar Tel: +54 221 424 0172 From owner-chemistry@ccl.net Thu Apr 9 18:40:00 2015 From: "Jim Kress jimkress35!^!gmail.com" To: CCL Subject: CCL: Density of States with ORCA Message-Id: <-51233-150409183857-32599-AGKs2lwd4cavZ/5GBpsM3g###server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Thu, 9 Apr 2015 18:38:47 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35:+:gmail.com] Use AOMix http://www.sg-chem.net/aomix/ Jim -----Original Message----- > From: owner-chemistry+jimkress35==gmail.com() ccl.net [mailto:owner-chemistry+jimkress35==gmail.com() ccl.net] On Behalf Of Reinaldo Pis Diez pis_diez- -quimica.unlp.edu.ar Sent: Thursday, April 09, 2015 1:44 PM To: Kress, Jim Subject: CCL: Density of States with ORCA Sent to CCL by: Reinaldo Pis Diez [pis_diez\a/quimica.unlp.edu.ar] Gregorio, I don't know if you can get that information with a "single click". Instead, you could try the different options to the %output keyword to get Mulliken analysis of MOs in terms of atoms . Then, you should combine that information with the set of eigenvalues of your system and find the way to go from a discrete set of points to a continuous representation. Sorry for not being more specific. Regards, Reinaldo On 04/09/2015 07:06 AM, Gregorio García Moreno gjgarcia-.-ujaen.es wrote: > > Sent to CCL by: =?UTF-8?B?R3JlZ29yaW8gR2FyY8OtYSBNb3Jlbm8=?= > [gjgarcia^_^ujaen.es] > Dear all > Does anyone know how to get density of states (of different molecular > fragments) from ORCA ouput files? > I know that MoCalc2012 software provides total density of States > (DOS), but i'm unable to obtain partial density of States thanks in > advance Gregorio > -- Reinaldo Pis Diez PhD in Chemistry Principal Researcher - CONICET (Argentina) Associated Professor - UNLP (Argentina) Email: pis_diez.at.quimica.unlp.edu.ar Tel: +54 221 424 0172http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt