From owner-chemistry@ccl.net Thu Nov 3 07:07:00 2011 From: "Partha p kundu partha1kundu|yahoo.com" To: CCL Subject: CCL:G: OPTIMIZATION PROBLEM Message-Id: <-45810-111103023930-7409-WwyaGV/ahFohug0Mzf94xw],[server.ccl.net> X-Original-From: "Partha p kundu" Date: Thu, 3 Nov 2011 02:39:27 -0400 Sent to CCL by: "Partha p kundu" [partha1kundu-*-yahoo.com] Dear All, I have some problem in optimizing a geometry. My input file is the following. %chk=cd.chk %mem=200MW %nproc=4 #opt b3lyp/gen pseudo=read scf=qc nosym Title Card Required -4 1 Cd -1.05043015 -3.48046330 2.35727072 Cl 0.40206012 -5.72017854 2.49396286 Cl 1.00016821 -2.12566780 2.92423554 Cl -2.50292042 -1.24074806 2.22057858 Cl -0.43020500 -3.31734213 -0.23761836 Cl -1.67065530 -3.64358447 4.95215980 Cl -3.10102851 -4.83525880 1.79030589 Cl 0 3-21G **** Cd 0 LANL2DZ **** Cd LANL2DZ Last few lines of my output is saying Linear equations converged to 2.037D-10 2.037D-09 after 3 iterations. Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in C:\G03W\l508.exe at Thu Nov 03 11:48:56 2011. Please help. Thanks in advance. regards. Partha. From owner-chemistry@ccl.net Thu Nov 3 08:30:00 2011 From: "Bradley Welch bwelch5]![slu.edu" To: CCL Subject: CCL:G: OPTIMIZATION PROBLEM Message-Id: <-45811-111103082800-15316-jez0rMeBnwyGQYpA8sfQhA(_)server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=14dae9340ec38f44a004b0d3b746 Date: Thu, 3 Nov 2011 07:27:50 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5^^^slu.edu] --14dae9340ec38f44a004b0d3b746 Content-Type: text/plain; charset=ISO-8859-1 Have you tried using scf=tight. Usually scf=qc is used when the standard scf calculation fails. Also, have you considered a slightly larger basis set on those chlorines? That seems like a very small basis set. Bradley Welch On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com < owner-chemistry#ccl.net> wrote: > > Sent to CCL by: "Partha p kundu" [partha1kundu-*-yahoo.com] > Dear All, > I have some problem in optimizing a geometry. My input file is the > following. > > > %chk=cd.chk > %mem=200MW > %nproc=4 > #opt b3lyp/gen pseudo=read scf=qc nosym > > Title Card Required > > -4 1 > Cd -1.05043015 -3.48046330 2.35727072 > Cl 0.40206012 -5.72017854 2.49396286 > Cl 1.00016821 -2.12566780 2.92423554 > Cl -2.50292042 -1.24074806 2.22057858 > Cl -0.43020500 -3.31734213 -0.23761836 > Cl -1.67065530 -3.64358447 4.95215980 > Cl -3.10102851 -4.83525880 1.79030589 > > Cl 0 > 3-21G > **** > Cd 0 > LANL2DZ > **** > > Cd > LANL2DZ > > Last few lines of my output is saying > > Linear equations converged to 2.037D-10 2.037D-09 after 3 iterations. > Search did not lower the energy significantly. > No lower point found -- try reversing direction. > Search did not lower the energy significantly. > No lower point found -- switch to scaled steepest descent. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.000 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.025 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.050 failed. > Search did not lower the energy significantly. > Scaled steepest descent with Shift=0.075 failed. > Search did not lower the energy significantly. > No lower point found -- switch to steepest descent. > Search did not lower the energy significantly. > No lower point found -- run aborted. > Error termination via Lnk1e in C:\G03W\l508.exe at Thu Nov 03 11:48:56 > 2011. > > > Please help. Thanks in advance. > regards. > Partha.> > > --14dae9340ec38f44a004b0d3b746 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Have you tried using scf=3Dtight. Usually scf=3Dqc is used when the standar= d scf calculation fails.=A0


Also, have yo= u considered a slightly larger basis set on those=A0chlorines? That seems l= ike a very small basis set.


Bradley Welch=A0

On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com <owner-chemistry#ccl.net> wrote:<= br>

Sent to CCL by: "Partha p kundu" [partha1kundu-*-yahoo.com]
Dear All,
I have some problem in optimizing a geometry. My input file is the followin= g.


%chk=3Dcd.chk
%mem=3D200MW
%nproc=3D4
#opt b3lyp/gen pseudo=3Dread scf=3Dqc nosym

Title Card Required

=A0-4 1
=A0Cd =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.05043015 =A0 -3.48046330 =A0 =A02.3= 5727072
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.40206012 =A0 -5.72017854 =A0 =A02.4= 9396286
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.00016821 =A0 -2.12566780 =A0 =A02.9= 2423554
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.50292042 =A0 -1.24074806 =A0 =A02.2= 2057858
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.43020500 =A0 -3.31734213 =A0 -0.237= 61836
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.67065530 =A0 -3.64358447 =A0 =A04.9= 5215980
=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.10102851 =A0 -4.83525880 =A0 =A01.7= 9030589

=A0Cl 0
=A03-21G
=A0****
=A0Cd 0
=A0LANL2DZ
=A0****

=A0Cd
=A0LANL2DZ

Last few lines of my output is saying

Linear equations converged to 2.037D-10 2.037D-09 after =A0 3 iterations. =A0Search did not lower the energy significantly.
=A0No lower point found -- try reversing direction.
=A0Search did not lower the energy significantly.
=A0No lower point found -- switch to scaled steepest descent.
=A0Search did not lower the energy significantly.
=A0Scaled steepest descent with Shift=3D0.000 failed.
=A0Search did not lower the energy significantly.
=A0Scaled steepest descent with Shift=3D0.025 failed.
=A0Search did not lower the energy significantly.
=A0Scaled steepest descent with Shift=3D0.050 failed.
=A0Search did not lower the energy significantly.
=A0Scaled steepest descent with Shift=3D0.075 failed.
=A0Search did not lower the energy significantly.
=A0No lower point found -- switch to steepest descent.
=A0Search did not lower the energy significantly.
=A0No lower point found -- run aborted.
=A0Error termination via Lnk1e in C:\G03W\l508.exe at Thu Nov 03 11:48:56 2= 011.


Please help. Thanks in advance.
regards.
Partha.



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--14dae9340ec38f44a004b0d3b746-- From owner-chemistry@ccl.net Thu Nov 3 09:13:00 2011 From: "Robert Perkins cclnanolab]*[gmail.com" To: CCL Subject: CCL: SA/CASSCF Message-Id: <-45812-111103084750-18489-xBcofD9mlksDMLX78CYRxQ(~)server.ccl.net> X-Original-From: Robert Perkins Content-Type: multipart/alternative; boundary=0015174c1962ab386c04b0d3fe91 Date: Thu, 3 Nov 2011 13:47:43 +0100 MIME-Version: 1.0 Sent to CCL by: Robert Perkins [cclnanolab||gmail.com] --0015174c1962ab386c04b0d3fe91 Content-Type: text/plain; charset=ISO-8859-1 Hello, I am looking for a good article on state-averaged CASSCF. What is this process and how orbitals are averaged and optimized? If you know any references, articles or papers please share it with me. Thank you. R.P --0015174c1962ab386c04b0d3fe91 Content-Type: text/html; charset=ISO-8859-1 Hello,
I am looking for a good article on state-averaged CASSCF. What is this process and how orbitals are averaged and optimized? If you know any references, articles or papers please share it with me.
Thank you.
R.P
--0015174c1962ab386c04b0d3fe91-- From owner-chemistry@ccl.net Thu Nov 3 10:39:00 2011 From: "Berger Raphael berger::chem.helsinki.fi" To: CCL Subject: CCL: SA/CASSCF Message-Id: <-45813-111103103525-8653-JIdpgD4bppdQ1eQhLJj+kA^-^server.ccl.net> X-Original-From: Berger Raphael Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Thu, 3 Nov 2011 16:35:11 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Berger Raphael [berger*_*chem.helsinki.fi] Hi, there are some valuable infos in the ORCA Manual for instance, though there's no "from scratch" description in it. regards On Thu, 3 Nov 2011, Robert Perkins cclnanolab]*[gmail.com wrote: > Hello, > I am looking for a good article on state-averaged CASSCF. What is this process and how orbitals are averaged and optimized? If you know any > references, articles or papers please share it with me. > Thank you. > R.P > > From owner-chemistry@ccl.net Thu Nov 3 11:41:00 2011 From: "Jim Kress ccl_nospam*kressworks.com" To: CCL Subject: CCL: SA/CASSCF Message-Id: <-45814-111103112209-1691-tlvfyTwp/KULOfHT0EValw[A]server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 3 Nov 2011 11:21:58 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam|a|kressworks.com] The GAMESS manual (supplementary sections) give excellent advice (with references) on doing CASSCF. Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com[a]ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com[a]ccl.net] On Behalf > Of Berger Raphael berger::chem.helsinki.fi > Sent: Thursday, November 03, 2011 10:35 AM > To: Kress, Jim > Subject: CCL: SA/CASSCF > > > Sent to CCL by: Berger Raphael [berger*_*chem.helsinki.fi] Hi, > > there are some valuable infos in the ORCA Manual for instance, though > there's no "from scratch" description in it. > regards > > > On Thu, 3 Nov 2011, Robert Perkins cclnanolab]*[gmail.com wrote: > > > Hello, > > I am looking for a good article on state-averaged CASSCF. What is this > process and how orbitals are averaged and optimized? If you know any > > references, articles or papers please share it with me. > > Thank you. > > R.P> From owner-chemistry@ccl.net Thu Nov 3 12:16:00 2011 From: "Yavuz Dede dede-,-gazi.edu.tr" To: CCL Subject: CCL: SA/CASSCF Message-Id: <-45815-111103104117-19348-LnQr5Pgk1qXtSiQI0Y5rVQ~~server.ccl.net> X-Original-From: Yavuz Dede Content-Type: multipart/alternative; boundary="------------000806050804070000080506" Date: Thu, 03 Nov 2011 16:41:05 +0200 MIME-Version: 1.0 Sent to CCL by: Yavuz Dede [dede_-_gazi.edu.tr] This is a multi-part message in MIME format. --------------000806050804070000080506 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Robert, The main one on SA should be: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XVI, 1069-1 101 (1979) MCSCF Optimization through Combined Use of Natural Orbitals and the Brillouin-Levy-Berthier Theorem K. RUEDENBERG, L. M. CHEUNG,* AND S. T. ELBERT Also on CASSCF in general: Schmidt, M. W.; Gordon, M. S., Annu. Rev. Phys. Chem. 2003, 49, 233-266. Yavuz On 03.11.2011 14:47, Robert Perkins cclnanolab]*[gmail.com wrote: > Hello, > I am looking for a good article on state-averaged CASSCF. What is this > process and how orbitals are averaged and optimized? If you know any > references, articles or papers please share it with me. > Thank you. > R.P --------------000806050804070000080506 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Robert,
The main one on SA should be:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XVI, 1069-1 101 (1979)
MCSCF Optimization through Combined Use of Natural Orbitals and the Brillouin-Levy-Berthier Theorem
K. RUEDENBERG, L. M. CHEUNG,* AND S. T. ELBERT

Also on CASSCF in general:
Schmidt, M. W.; Gordon, M. S., Annu. Rev. Phys. Chem. 2003, 49, 233-266.

Yavuz

On 03.11.2011 14:47, Robert Perkins cclnanolab]*[gmail.com wrote:
Hello,
I am looking for a good article on state-averaged CASSCF. What is this process and how orbitals are averaged and optimized? If you know any references, articles or papers please share it with me.
Thank you.
R.P

--------------000806050804070000080506-- From owner-chemistry@ccl.net Thu Nov 3 13:09:00 2011 From: "Martin Hediger ma.hed-x-bluewin.ch" To: CCL Subject: CCL: Question Szabo/Ostlund Ex.1.14 Message-Id: <-45816-111103115613-5671-e4Bkp5nbhfnJLohwE8HzrQ^^server.ccl.net> X-Original-From: "Martin Hediger" Date: Thu, 3 Nov 2011 11:56:10 -0400 Sent to CCL by: "Martin Hediger" [ma.hed^^bluewin.ch] Dear List I also posted this question to the google.gamess user group, but was encouraged to do so here. I'm new to the CCL and looking forward to interesting discussions. I was trying to solve ex. 1.14 from Szabo/Ostlund. If d(x) = \lim_{eps->\infinity} d_eps(x), where d_eps(x) = 1/(2eps) when -eps <= x <= eps and d_eps(x)=0 else, we are supposed to show that the value of a function a(0) = \int dx a(x) d(x) My Ansatz was to insert the definition into the integral, but then I'm not exactly seeing how to treat the limit function. How does one show this? Thank you for any suggestions. Martin From owner-chemistry@ccl.net Thu Nov 3 13:44:00 2011 From: "Holly Freedman hpfreedma{:}gmail.com" To: CCL Subject: CCL:G: freeze becomes build in Gaussian-09 Message-Id: <-45817-111103122712-16371-pU1W81ccLlMQcAjzV1T3fA _ server.ccl.net> X-Original-From: "Holly Freedman" Date: Thu, 3 Nov 2011 12:27:09 -0400 Sent to CCL by: "Holly Freedman" [hpfreedma]*[gmail.com] Dear CCL subscribers, I have been having trouble with a Gaussian-09 Calculation. I am asking the program to freeze a certain distance between two atoms. When the program reads my input (.com file) and it gets to this ModRedundant section, it reads the freeze (F) as a build (B). Has anyone ever had this experience and do you know what to do about it, please? My Modredundant section in the com file is: B 7 14 3.000000 F but the log file says The following ModRedundant input section has been read: B 7 14 3.0000 B Thanks in advance, Holly From owner-chemistry@ccl.net Thu Nov 3 16:02:01 2011 From: "=?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= jurgen[*]chem.gu.se" To: CCL Subject: CCL: Question Szabo/Ostlund Ex.1.14 Message-Id: <-45818-111103155015-20121-XJqhZl2QNAfWPRksmtnE9g-.-server.ccl.net> X-Original-From: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 3 Nov 2011 20:50:05 +0100 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= [jurgen%a%chem.gu.se] Dear Martin, Start from the (first) mean value theorem of integral calculus (http://en.wikipedia.org/wiki/Mean_value_theorem#Mean_value_theorems_for_integration). You need to assume that function a is continuous (otherwise the theorem does not hold). Best regards, Jürgen On 3 Nov, 2011, at 16:56 10, Martin Hediger ma.hed-x-bluewin.ch wrote: > > Sent to CCL by: "Martin Hediger" [ma.hed^^bluewin.ch] > Dear List > I also posted this question to the google.gamess user group, but was encouraged to do so here. I'm new to the CCL and looking forward to interesting discussions. > > I was trying to solve ex. 1.14 from Szabo/Ostlund. If > > d(x) = \lim_{eps->\infinity} d_eps(x), > > where > > d_eps(x) = 1/(2eps) when -eps <= x <= eps and d_eps(x)=0 else, > > we are supposed to show that > the value of a function a(0) = \int dx a(x) d(x) > > My Ansatz was to insert the definition into the integral, but then I'm > not exactly seeing how to treat the limit function. > How does one show this? > > Thank you for any suggestions. > Martin From owner-chemistry@ccl.net Thu Nov 3 17:21:00 2011 From: "Sanjay Bharathwaj computationalchemist{:}gmail.com" To: CCL Subject: CCL: Manual Work out Message-Id: <-45819-111103171606-5084-6lv08iB4xBHOXr6e1xueBw*o*server.ccl.net> X-Original-From: Sanjay Bharathwaj Content-Type: multipart/alternative; boundary=14dae9340bfd4b5f0404b0db188c Date: Thu, 3 Nov 2011 22:15:58 +0100 MIME-Version: 1.0 Sent to CCL by: Sanjay Bharathwaj [computationalchemist-,-gmail.com] --14dae9340bfd4b5f0404b0db188c Content-Type: text/plain; charset=ISO-8859-1 Dear Folks, I am very new to computational chemistry, and i am interested to know, how the programme works. For example, consider a simple H2 molecule. I wish to work this geometry optimization in a blackboard and compare my result with the computer obtained results. In this regard, i wanted to ask you if any one of you have done this as a tutorial, and so, would you mind sharing it with me please. Best regards, Sanjay -- Regards, Dr. Sanjay Bharathwaj Kumar, Dharmendra Institute of Technology, India. --14dae9340bfd4b5f0404b0db188c Content-Type: text/html; charset=ISO-8859-1 Dear Folks,

I am very new to computational chemistry,
and i am interested to know, how the programme works.

For example, consider a simple H2 molecule.

I wish to work this geometry optimization
in a blackboard and compare my
result with the computer obtained results.

In this regard, i wanted to ask you if any one of you
have done this as a tutorial, and so, would you mind
sharing it with me please.

Best regards,
Sanjay




--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.
--14dae9340bfd4b5f0404b0db188c-- From owner-chemistry@ccl.net Thu Nov 3 20:28:00 2011 From: "Jun Zhang coolrainbow^-^yahoo.cn" To: CCL Subject: CCL: Manual Work out Message-Id: <-45820-111103202551-15884-93jw1MxeicPF82hQyr6/0w^server.ccl.net> X-Original-From: Jun Zhang Content-Type: multipart/alternative; boundary="1770247284-674001490-1320366337=:19770" Date: Fri, 4 Nov 2011 08:25:37 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow()yahoo.cn] --1770247284-674001490-1320366337=:19770 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello Sanjay:=0A=C2=A0=0AHere is a tutorial by me. It is a quiet detailed m= aterial on "hand working" quantum chemical computation of H2, including RHF= , CI, MP2, DFT, CC, TDHF=0Aand geometry optimization=C2=A0in minimal basis = set. Moreover, a Fortran code is available with it. I hope it can help you.= =0A=C2=A0=0Adownload: http://202.113.231.117/software/H2MODEL_dist.rar=0A= =C2=A0=0AContent:=0A=C2=A0=0A"Understanding =0AQuantum Chemistry from H2 Mo= del"=C2=A0=0A1 Model Description 3=0A2 Molecular Integral Computation 4=0A3= Single Conguration RHF Computation 6=0A3.1 Practical RHF Computation . . .= . . . . . . . . . . . . . . . . . . 6=0A3.2 Electronic States . . . . . . = . . . . . . . . . . . . . . . . . . . . . 8=0A3.3 Molecular Orbitals . . . = . . . . . . . . . . . . . . . . . . . . . . . 8=0A3.4 Electron Density . . = . . . . . . . . . . . . . . . . . . . . . . . . . 10=0A3.5 Component Analys= is of Wave Function . . . . . . . . . . . . . . . 10=0A3.6 The Dissociation= Limit of RHF Wave Function . . . . . . . . . . 11=0A3.7 The Stability of R= HF . . . . . . . . . . . . . . . . . . . . . . . . . 13=0A4 CI Computation:= Naive Approach 15=0A4.1 Practical Computation . . . . . . . . . . . . . . = . . . . . . . . . . 15=0A4.2 Dissociation Limit . . . . . . . . . . . . . .= . . . . . . . . . . . . 17=0A4.3 Component Analysis . . . . . . . . . . . = . . . . . . . . . . . . . . 18=0A4.4 Correlation Eects . . . . . . . . . . = . . . . . . . . . . . . . . . . 18=0A4.5 Population Analysis . . . . . . . = . . . . . . . . . . . . . . . . . . 19=0A5 Adiabatic States and Noncrossing= Principle 20=0A6 CI Computation: GUGA Approach 21=0A6.1 Shavitt Graph . . = . . . . . . . . . . . . . . . . . . . . . . . . . . . 21=0A6.2 Davidson Dia= gonization . . . . . . . . . . . . . . . . . . . . . . . 22=0A7 Perturbatio= n Method: MP2 23=0A7.1 Perturbation Expansion of Accurate Energy . . . . . = . . . . . . . 23=0A7.2 Convergency . . . . . . . . . . . . . . . . . . . . = . . . . . . . . . 24=0A8 Coupled Cluster Computation 25=0A8.1 Practical Com= putation . . . . . . . . . . . . . . . . . . . . . . . . 25=0A8.2 Connectio= n between FCI and CC . . . . . . . . . . . . . . . . . . 25=0A9 Optimizatio= n and Frequency Analysis of PES 26=0A9.1 RHF PES Analysis . . . . . . . . .= . . . . . . . . . . . . . . . . . 26=0A9.2 General PES Analysis . . . . . = . . . . . . . . . . . . . . . . . . . 26=0A10 Ground State DFT Computation = 28=0A11 Time-dependent DFT computation 29=0A11.1 Practical Computation . . = . . . . . . . . . . . . . . . . . . . . . . 29=0A11.2 Comparing With Direct= SCF . . . . . . . . . . . . . . . . . . . . 31=0A12 GAMESS and H2MODEL \Ma= nual" 31=0A12.1 Checking by GAMESS . . . . . . . . . . . . . . . . . . . . = . . . . 31=0A12.2 H2MODEL \Manual" . . . . . . . . . . . . . . . . . . . . = . . . . 32=0A=0A=0A=0A-----------------------------------------------------= -----------=0AJun Zhang (coolrainbow,+,yahoo.cn)=0AComputational Chemistry Gr= oup=0ANo.94, Weijinlu=0ANankai University =0ATianjin, China=0A=0A=0A_______= _________________________=0A=E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A Sanjay Bha= rathwaj computationalchemist{:}gmail.com =0A=E6=94= =B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, Jun " = =0A=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9=B411=E6=9C=884= =E6=97=A5, =E6=98=9F=E6=9C=9F=E4=BA=94, =E4=B8=8A=E5=8D=88 5:15=0A=E4=B8=BB= =E9=A2=98: CCL: Manual Work out=0A=0A=0ADear Folks,=0A=0AI am very new to c= omputational chemistry,=0Aand i am interested to know, how the programme wo= rks.=0A=0AFor example, consider a simple H2 molecule.=0A =0AI wish to work = this geometry optimization=0Ain a blackboard and compare my=0Aresult with t= he computer obtained results.=0A=0AIn this regard, i wanted to ask you if a= ny one of you =0Ahave done this as a tutorial, and so, would you mind=0Asha= ring it with me please.=0A=0ABest regards,=0ASanjay=0A=0A=0A=0A=0A=0A-- =0A= Regards,=0ADr. Sanjay Bharathwaj Kumar,=0ADharmendra Institute of Technolog= y,=0AIndia. --1770247284-674001490-1320366337=:19770 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello Sanj= ay:
 
Here is a tutorial= by me. It is a quiet detailed material on = "hand working" quantum chemical computation of H2, including RHF, CI, MP2, = DFT, CC, TDHF
and geometry optimization in mini= mal basis set. Moreover, a Fortran code is available with it. I hope it can= help you.
 
 =
Content:
 
1 Model Description 3
2 Molecular Integral Computatio= n 4
3 Single Conguration RHF Computation 6
3.1 Practical RHF Computat= ion . . . . . . . . . . . . . . . . . . . . . 6
3.2 Electronic States . = . . . . . . . . . . . . . . . . . . . . . . . . . . 8
3.3 Molecular Orbi= tals . . . . . . . . . . . . . . . . . . . . . . . . . . 8
3.4 Electron = Density . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
3.5 Com= ponent Analysis of Wave Function . . . . . . . . . . . . . . . 10
3.6 Th= e Dissociation Limit of RHF Wave Function . . . . . . . . . . 11
3.7 The= Stability of RHF . . . . . . . . . . . . . . . . . . . . . . . . . 13
4= CI Computation: Naive Approach 15
4.1 Practical Computation . . . . . .= . . . . . . . . . . . . . . . . . . 15
4.2 Dissociation Limit . . . . .= . . . . . . . . . . . . . . . . . . . . . 17
4.3 Component Analysis . . . . . . . . . . . . . . . . . . . . . . . . . 18
4.4 Corre= lation Eects . . . . . . . . . . . . . . . . . . . . . . . . . . 18
4.5 = Population Analysis . . . . . . . . . . . . . . . . . . . . . . . . . 195 Adiabatic States and Noncrossing Principle 20
6 CI Computation: GUGA = Approach 21
6.1 Shavitt Graph . . . . . . . . . . . . . . . . . . . . . = . . . . . . . . 21
6.2 Davidson Diagonization . . . . . . . . . .= . . . . . . . . . . . . . 22
7 Perturbation Method: MP2 23
7.1 Pertu= rbation Expansion of Accurate Energy . . . . . . . . . . . . 23
7.2 Conv= ergency . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
8 C= oupled Cluster Computation 25
8.1 Practical Computation . . . . . . . . = . . . . . . . . . . . . . . . . 25
8.2 Connection between FCI and CC . .= . . . . . . . . . . . . . . . . 25
9 Optimization and Frequency Analysi= s of PES 26
9.1 RHF PES Analysis . . . . . . . . . . . . . . . . . . . . . . . . . . 26
9.2 General PES Analysis . . . . . . . . . . . .= . . . . . . . . . . . . 26
10 Ground State DFT Computation 28
11 Tim= e-dependent DFT computation 29
11.1 Practical Computation . . . . . . . = . . . . . . . . . . . . . . . . . 29
11.2 Comparing With Direct SCF . . = . . . . . . . . . . . . . . . . . . 31
12 GAMESS and H2MODEL \Manual" 31=
12.1 Checking by GAMESS . . . . . . . . . . . . . . . . . . . . . . . .= 31
12.2 H2MODEL \Manual" . . . . . . . . . . . . . . . . . . . . . . . = . 32
 
 
 
---------= -------------------------------------------------------
Jun Zhang (coolr= ainbow,+,yahoo.cn)
Computational Chemistry Group
No.94, Weijinlu
Nan= kai University
Tianjin, China
=E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A= Sanjay Bharathwaj computationalchemist{:}gmail.com <owner-chemistry= ,+,ccl.net>
=E6=94=B6=E4=BB=B6=E4= =BA=BA=EF=BC=9A "Zhang, Jun " <coolrainbow,+,yahoo.cn&g= t;
=E5=8F=91=E9=80=81=E6=97=A5=E6= =9C=9F=EF=BC=9A 2011=E5=B9=B411=E6=9C=884=E6=97=A5, =E6=98=9F=E6= =9C=9F=E4=BA=94, =E4=B8=8A=E5=8D=88 5:15
=E4=B8=BB=E9=A2=98: CCL: Manual Work out

Dear Folks,

I am very new to comp= utational chemistry,
and i am interested to know, how the program= me works.

For example, consider a simple H2 molecu= le.

=0A
I wish to work this geometry optimization
in a blackboard and compare my
result with the computer = obtained results.

In this regard, i wanted to ask = you if any one of you
=0A
have done this as a tutorial, and so, wo= uld you mind
sharing it with me please.

= Best regards,
Sanjay




=0A--
Regards,
Dr. Sanjay Bharathwaj Ku= mar,
Dharmendra Institute of Technology,
India.
=0A
=0A
=

--1770247284-674001490-1320366337=:19770--