From owner-chemistry@ccl.net Thu Mar 4 10:01:00 2010 From: "partha kundu partha1kundu#yahoo.com" To: CCL Subject: CCL: hyperpolarizability calculation Message-Id: <-41369-100302014927-25927-Dg3LNOHK+IFLRCrSp3G7HQ/./server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary="0-190307744-1267512554=:71417" Date: Mon, 1 Mar 2010 22:49:14 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu{:}yahoo.com] --0-190307744-1267512554=:71417 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Thanks....I will try to search the conversion factor and let you know if I = can find. regards. --- On Mon, 3/1/10, Prasenjit.Seal(_)crm2.uhp-nancy.fr wrote: > From: Prasenjit.Seal(_)crm2.uhp-nancy.fr Subject: CCL: hyperpolarizability calculation To: "Kundu, Partha Pratim " Date: Monday, March 1, 2010, 8:52 PM Sent to CCL by: Prasenjit.Seal##crm2.uhp-nancy.fr Selon "partha kundu partha1kundu]-[yahoo.com" : > Thanks Prasenjit, > One more small help. From the 10 component of hyperpolarizability how to = get > the final value in esu unit? > regards. > > --- On Mon, 3/1/10, Prasenjit.Seal,+,crm2.uhp-nancy.fr > wrote: > > > > From: Prasenjit.Seal,+,crm2.uhp-nancy.fr > Subject: CCL: hyperpolarizability calculation > To: "Kundu, Partha Pratim " > Date: Monday, March 1, 2010, 2:46 PM > > > > Sent to CCL by: Prasenjit.Seal::crm2.uhp-nancy.fr > Selon "partha kundu partha1kundu#yahoo.com" : > > > Thank you Prasenjit. But what about calculating the value? Which block > should > > I consider? > > > > --- On Sat, 2/27/10, Prasenjit SEAL prasenjit.seal{}crm2.uhp-nancy.fr > > wrote: > > > > > > > From: Prasenjit SEAL prasenjit.seal{}crm2.uhp-nancy.fr > > > > Subject: CCL: hyperpolarizability calculation > > To: "Kundu, Partha Pratim " > > Date: Saturday, February 27, 2010, 4:52 PM > > > > > > > > Sent to CCL by: Prasenjit SEAL [prasenjit.seal|a|crm2.uhp-nancy.fr] > > partha kundu partha1kundu]=3D[yahoo.com wrote: > > > Sent to CCL by: "partha=A0 kundu" [partha1kundu!^!yahoo.com] > > > Dear All, > > > I am trying to calculate hyperpolarizability of a molecule. First I d= id > the > > optimization. Then for calculating hyperpolarizability I wrote the rout= e > > section: > > > # hf/6-31g(d) geom=3Dconnectivity polar=3Denonly > > > > > > The output I got has hyperpolarizability in two blocks: > > > Static Hyperpolarizability: > > >=A0 K=3D=A0 1 block: > > >=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A01 > > >=A0 =A0 =A0=A0=A01 -0.250619D-01 > > >=A0 K=3D=A0 2 block: > > >=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A01=A0 =A0 =A0 =A0 =A0 =A0=A0=A02 > > >=A0 =A0 =A0=A0=A01=A0 0.540535D-01 > > >=A0 =A0 =A0=A0=A02 -0.519212D-02=A0 0.910398D-01 > > >=A0 K=3D=A0 3 block: > > >=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A01=A0 =A0 =A0 =A0 =A0 =A0=A0=A02= =A0 =A0 =A0 =A0 =A0 =A0=A0=A03 > > >=A0 =A0 =A0=A0=A01 -0.793647D-01 > > >=A0 =A0 =A0=A0=A02 -0.665535D-01 -0.172483D-01 > > >=A0 =A0 =A0=A0=A03=A0 0.130175D+00=A0 0.487528D-01 -0.635761D-01 > > > > > > AND > > > > > > HyperPolar=3D0. > > >=A0 1003342,0.0207818,-0.0052333,-0.0634563,-0.0086353,-0.0246153,0.13= 8894 > > >=A0 ,0.0451952,-0.1175568,0.0366663 > > > > > >=A0=A0=A0 > > >> From this how can I calculate hyperpolarizability? It is in which un= it? > > >>=A0 =A0=A0=A0 > > > Please help.Thanks in advance. > > > Partha.> > > > > > > > > >=A0=A0=A0 > > Dear Partha, > > > > Tha units are atomic units (Hartree).... > > > > PS=A0 =A0 =A0=A0 > > =A0 =A0> =A0 =A0 =A0=A0 =A0 =A0 > > > > > > > > > Dear Partha, > > If you have specified any frequency in the input file, then the 1st block= is > for > the static one and the next one with 10 hyperpolarizability tensor elemen= ts > is > for the dynamic (frequency-dependent) one. > > Best regards, > Prasenjit=A0 =A0 =A0=A0 > =A0 =A0> =A0 =A0 =A0=A0 =A0 =A0 > > > Dear Partha, Although there are 10 components, but to have the average beta, one may con= sider all the other components of interest, which lie in those 10 components (upo= n close inspection). You can look at one of the earlier works on CdSe cluster= s by George Maroulis and his group (published in JCP but I do not remember the v= olume and page numbers), where the formula is given. As far as the esu unit is concerned, I do not know the conversion between a= u and esu. Even I am looking for that too. If you get from somewhere, it would be= nice if you can convey me the same. Best regards, Prasenjit -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-190307744-1267512554=:71417 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A=0A --0-190307744-1267512554=:71417-- From owner-chemistry@ccl.net Thu Mar 4 15:01:01 2010 From: "Ronald Bakus rbakus%chem.ucsb.edu" To: CCL Subject: CCL:G: Error in G03 E.01 nmr(giao,mixed) calculation Message-Id: <-41370-100304133515-31954-WmQEvv2jlar82RvkNCpBvg^^^server.ccl.net> X-Original-From: "Ronald Bakus" Date: Thu, 4 Mar 2010 13:35:11 -0500 Sent to CCL by: "Ronald Bakus" [rbakus###chem.ucsb.edu] When running a nmr(giao,mixed) calculation, the first step completes fine [the Fermi contacts], but when it proceeds to the second step, the job terminates with the following error: Unrecognized value of NGIC in SetDat. Please note that im not interested at all in the values of the S and Br shifts, and for the sake of efficiency was using ECP's for them. Sample input: %chk=checkpoint.chk %mem=120MW %nprocshared=4 #p nmr(giao,mixed) b3lyp/genecp geom=connectivity formcheck mol specifications C H 0 6-311+g(2df,2pd) **** N 0 6-311+g(d,p) **** LANL 08 S basis set **** LANL 08 Br basis set **** LANL08 S and Br ECPS Output: * Fermi Contact (FC) contribution to K (Hz) * Normal termination of Gaussian 03 at Thu Mar 4 04:35:26 2010. (Enter g03/l1.exe) Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/ChkBas NMR=ReadFC IOp(3/6=22) ---------------------------------------------------------------------- * Rotational constants (GHZ): 0.5463627 0.1168917 0.0983431 Leave Link 202 at Thu Mar 4 04:35:31 2010, MaxMem= 125829120 cpu: 0.1 Basis read from chk: checkpoint.chk (5D, 7F) Pseudo-potential data read from chk file. Unrecognized value of NGIC in SetDat. Error termination via Lnk1e in g03/l301.exe Has anyone seen something like this before? Is Gaussian having a fit due my use of ECPs? Any insight would be appreciated Thanks, Ron Bakus From owner-chemistry@ccl.net Thu Mar 4 19:28:00 2010 From: "Jamin Krinsky jamink a berkeley.edu" To: CCL Subject: CCL:G: Error in G03 E.01 nmr(giao,mixed) calculation Message-Id: <-41371-100304155844-7303-uIdCwhjue3SaaKUi8ai+qw{=}server.ccl.net> X-Original-From: Jamin Krinsky Content-Type: multipart/alternative; boundary=0016364270fe802ce80480ffdc4d Date: Thu, 4 Mar 2010 12:58:31 -0800 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink ~~ berkeley.edu] --0016364270fe802ce80480ffdc4d Content-Type: text/plain; charset=ISO-8859-1 Dear Ron, It looks like Gaussian cannot read your ECPs from the checkpoint file, e.g. it's dying in link301. Is it possible that the ECPs didn't make it into the first part either (due to a syntax error, you didn't supply the exact input syntax you used)? That calculation would run but give you nonsense results. Look in the "Pseudopotential Parameters" section of the output for the first step and verify that there are indeed ECPs read in. I don't recognize that ECP as a built-in GO3 option. Jamin On Thu, Mar 4, 2010 at 10:35 AM, Ronald Bakus rbakus%chem.ucsb.edu < owner-chemistry!=!ccl.net> wrote: > > Sent to CCL by: "Ronald Bakus" [rbakus###chem.ucsb.edu] > When running a nmr(giao,mixed) calculation, the first step completes fine > [the Fermi contacts], but when it proceeds to the second step, the job > terminates with the following error: Unrecognized value of NGIC in SetDat. > Please note that im not interested at all in the values of the S and Br > shifts, and for the sake of efficiency was using ECP's for them. > > Sample input: > %chk=checkpoint.chk > %mem=120MW > %nprocshared=4 > #p nmr(giao,mixed) b3lyp/genecp geom=connectivity formcheck > > mol specifications > > C H 0 > 6-311+g(2df,2pd) > **** > N 0 > 6-311+g(d,p) > **** > LANL 08 S basis set > **** > LANL 08 Br basis set > **** > > LANL08 S and Br ECPS > > Output: > * > Fermi Contact (FC) contribution to K (Hz) > * > Normal termination of Gaussian 03 at Thu Mar 4 04:35:26 2010. > (Enter g03/l1.exe) > Link1: Proceeding to internal job step number 2. > ---------------------------------------------------------------------- > #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/ChkBas NMR=ReadFC > IOp(3/6=22) > ---------------------------------------------------------------------- > * > Rotational constants (GHZ): 0.5463627 0.1168917 0.0983431 > Leave Link 202 at Thu Mar 4 04:35:31 2010, MaxMem= 125829120 cpu: > 0.1 > Basis read from chk: checkpoint.chk (5D, 7F) > Pseudo-potential data read from chk file. > Unrecognized value of NGIC in SetDat. > Error termination via Lnk1e in g03/l301.exe > > Has anyone seen something like this before? Is Gaussian having a fit due > my use of ECPs? > > Any insight would be appreciated > Thanks, > Ron Bakus> > > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink!=!berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu --0016364270fe802ce80480ffdc4d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ron,
It looks like Gaussian cannot read your ECPs from the checkpoi= nt file, e.g. it's dying in link301. Is it possible that the ECPs didn&= #39;t make it into the first part either (due to a syntax error, you didn&#= 39;t supply the exact input syntax you used)? That calculation would run bu= t give you nonsense results. Look in the "Pseudopotential Parameters&q= uot; section of the output for the first step and verify that there are ind= eed ECPs read in. I don't recognize that ECP as a built-in GO3 option.<= br> Jamin


On Thu, Mar 4, 2010 at 10:35 AM= , Ronald Bakus rbakus%chem.ucsb.edu <owner-chemis= try!=!ccl.net> wrote:

Sent to CCL by: "Ronald =A0Bakus" [rbakus###chem.ucsb.edu]
When running a nmr(giao,mixed) calculation, the first step completes fine [= the Fermi contacts], but when it proceeds to the second step, the job termi= nates with the following error: Unrecognized value of NGIC in SetDat. =A0Pl= ease note that im not interested at all in the values of the S and Br shift= s, and for the sake of efficiency was using ECP's for them.

Sample input:
%chk=3Dcheckpoint.chk
%mem=3D120MW
%nprocshared=3D4
#p nmr(giao,mixed) b3lyp/genecp geom=3Dconnectivity formcheck

mol specifications

C H 0
6-311+g(2df,2pd)
****
N 0
6-311+g(d,p)
****
LANL 08 S basis set
****
LANL 08 Br basis set
****

LANL08 S and Br ECPS

Output:
*
Fermi Contact (FC) contribution to K (Hz)
*
Normal termination of Gaussian 03 at Thu Mar =A04 04:35:26 2010.
=A0(Enter g03/l1.exe)
=A0Link1: =A0Proceeding to internal job step number =A02.
=A0---------------------------------------------------------------------- =A0#P Geom=3DAllCheck Guess=3DRead SCRF=3DCheck GenChk RB3LYP/ChkBas NMR=3D= ReadFC
=A0IOp(3/6=3D22)
=A0---------------------------------------------------------------------- *
Rotational constants (GHZ): =A0 =A0 =A00.5463627 =A0 =A0 =A00.1168917 =A0 = =A0 =A00.0983431
=A0Leave Link =A0202 at Thu Mar =A04 04:35:31 2010, MaxMem=3D =A0125829120 = cpu: =A0 =A0 =A0 0.1
=A0Basis read from chk: checkpoint.chk (5D, 7F)
=A0Pseudo-potential data read from chk file.
=A0Unrecognized value of NGIC in SetDat.
=A0Error termination via Lnk1e in g03/l301.exe

Has anyone seen something like this before? =A0Is Gaussian having a fit due= my use of ECPs?

Any insight would be appreciated
Thanks,
Ron Bakus



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--
Jamin L Krinsky, Ph.D.<= br>Molecular Graphics and Computation Facility
175 Tan Hall, University = of California, Berkeley, CA 94720
jamink!=!berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu

--0016364270fe802ce80480ffdc4d-- From owner-chemistry@ccl.net Thu Mar 4 23:33:00 2010 From: "S Bill s_bill36#,#yahoo.co.uk" To: CCL Subject: CCL: Hydrogen Bond Message-Id: <-41372-100304233044-444-GZX5RivS2mGQPF+lMympyg||server.ccl.net> X-Original-From: "S Bill" Date: Thu, 4 Mar 2010 23:30:39 -0500 Sent to CCL by: "S Bill" [s_bill36##yahoo.co.uk] Dear CCL I have two molecules forming hydrogen bond, I want to calculate energy of that bond. I calculated it using B3LYP and PM2 methods, and 6-311+G** and aug-cc- pVDZ diffuse as basis set. In case, B3LYP and PM2 with 6-311+G** I got different values. In case, PM2 with aug-cc-pVDZ, the SCF convergence not completed even if I increase SCF cycles to more than 1000 cycle. Why it doesn't converge? And which method and basis set do you recommend. Thanks in advance S. Bill
Thanks....I will try to search the conve= rsion factor and let you know if I can find.
regards.

--- On Mon, 3/1/10, Prasenjit.Seal(_)crm2.uhp-nancy= .fr <owner-chemistry././.ccl.net> wrote:

From: Prasenjit.Seal(_)crm2.uhp-nancy.fr <owne= r-chemistry././.ccl.net>
Subject: CCL: hyperpolarizability calculationTo: "Kundu, Partha Pratim " <partha1kundu././.yahoo.com>
Date= : Monday, March 1, 2010, 8:52 PM


Sent to CCL by: Prasenjit.Seal##crm2.uhp-nancy.f= r
Selon "partha kundu partha1kundu]-[yahoo.com" <owner-chemistry]_[cc= l.net>:

> Thanks Prasenjit,
> One more small help. From = the 10 component of hyperpolarizability how to get
> the final value = in esu unit?
> regards.
>
> --- On Mon, 3/1/10, Prasenjit= .Seal,+,crm2.uhp-nancy.fr
> <owner-chemistry[A]ccl.net> wrote:<= BR>>
>
> > From: Prasenjit.Seal,+,crm2.uhp-nancy.fr <o= wner-chemistry[A]ccl.net>
> Subject: CCL: hyperpolarizability calc= ulation
> To: "Kundu, Partha Pratim " <partha1kundu[A]yahoo.com>= ;
> Date: Monday, March 1, 2010, 2:46 PM
>
>
>
&= gt; Sent to CCL by: Prasenjit.Seal::crm2.uhp-nancy.fr
> Selon "partha= kundu partha1kundu#yahoo.com" <owner-chemistry%%ccl.net>:
>> > Thank you Prasenjit. But what about calculating the value? Which block
> should
> > I consider?
> >
> &= gt; --- On Sat, 2/27/10, Prasenjit SEAL prasenjit.seal{}crm2.uhp-nancy.fr> > <owner-chemistry-.-ccl.net> wrote:
> >
> &= gt;
> > > From: Prasenjit SEAL prasenjit.seal{}crm2.uhp-nancy.f= r
> > <owner-chemistry-.-ccl.net>
> > Subject: CCL:= hyperpolarizability calculation
> > To: "Kundu, Partha Pratim " &= lt;partha1kundu-.-yahoo.com>
> > Date: Saturday, February 27, 2= 010, 4:52 PM
> >
> >
> >
> > Sent to CC= L by: Prasenjit SEAL [prasenjit.seal|a|crm2.uhp-nancy.fr]
> > part= ha kundu partha1kundu]=3D[yahoo.com wrote:
> > > Sent to CCL by= : "partha  kundu" [partha1kundu!^!yahoo.com]
> > > Dear Al= l,
> > > I am trying to calculate hyperpolarizability of a mole= cule. First I did
> the
> > optimization. Then for calculating hyperpolarizability I wrote the route
> > section:> > > # hf/6-31g(d) geom=3Dconnectivity polar=3Denonly
> &g= t; >
> > > The output I got has hyperpolarizability in two b= locks:
> > > Static Hyperpolarizability:
> > > = ; K=3D  1 block:
> > >          &= nbsp;      1
> > >      = ; 1 -0.250619D-01
> > >  K=3D  2 block:
> = > >                 = ;1             2
> > >&= nbsp;      1  0.540535D-01
> > > =      2 -0.519212D-02  0.910398D-01
> > &= gt;  K=3D  3 block:
> > >        =          1             2             3<= BR>> > >       1 -0.793647D-01
> &g= t; >       2 -0.665535D-01 -0.172483D-01
>= ; > >       3  0.130175D+00  0.487= 528D-01 -0.635761D-01
> > >
> > > AND
> > = >
> > > HyperPolar=3D0.
> > >  1003342,0.02= 07818,-0.0052333,-0.0634563,-0.0086353,-0.0246153,0.138894
> > >= ;  ,0.0451952,-0.1175568,0.0366663
> > >
> > >=    
> > >> From this how can I calculate hype= rpolarizability? It is in which unit?
> > >>   &nb= sp; 
> > > Please help.Thanks in advance.
> > >= ; Partha.>
> > >
> > >
> > > &n= bsp; 
> > Dear Partha,
> >
> > Tha units are atomic units (Hartree)....
> >
> > PS  &n= bsp;   
> >    >       =    
> >
> >
> >
>
>
&g= t; Dear Partha,
>
> If you have specified any frequency in the = input file, then the 1st block is
> for
> the static one and th= e next one with 10 hyperpolarizability tensor elements
> is
> f= or the dynamic (frequency-dependent) one.
>
> Best regards,
= > Prasenjit      
>    >   &= nbsp;       
>
>
>


Dear Pa= rtha,

Although there are 10 components, but to have the average beta= , one may consider
all the other components of interest, which lie in th= ose 10 components (upon
close inspection). You can look at one of the ea= rlier works on CdSe clusters by
George Maroulis and his group (published in JCP but I do not remember the volume
and page numbers), w= here the formula is given.

As far as the esu unit is concerned, I do= not know the conversion between au and
esu. Even I am looking for that = too. If you get from somewhere, it would be nice
if you can convey me th= e same.

Best regards,
Prasenjit



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