From owner-chemistry@ccl.net Thu Oct 18 01:28:00 2007 From: "akef afaneh akef_afnh%%yahoo.com" To: CCL Subject: CCL:G: g98:SCAN Message-Id: <-35410-071018012341-17509-U212J891jQQ4rfvMa3KbGQ() server.ccl.net> X-Original-From: akef afaneh Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-2017969838-1192685008=:68487" Date: Wed, 17 Oct 2007 22:23:28 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: akef afaneh [akef_afnh^-^yahoo.com] --0-2017969838-1192685008=:68487 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit I think that you search a transition state structure for a compound, right? So, the search for transition states is similar to searches for local minima in that an attempt is made to minimize the gradient of the energy with respect to structural coordinates. In contrast to minima, however, transition states are located on a hilltop with respect to one of the coordinates, while they are minima with respect to the others. Three different strategies exist to search for transition states, which will be discussed in the following: 1) scanning the potential energy surface (a global approach) 2) walking uphill to the transition state (a local approach) 3) automated global search algorithms Transition states can be localized in many cases through scanning one structural degree of freedom. This will, of course, only be successful if the reaction pathway can be described by essentially ONE structural parameter. In order to cover the relevant part of a potential energy surface, a series of calculations must be performed in which one of the structural parameters is fixed to a certain value, while all other parameters are optimized to their most favorable values. This relaxed potential energy surface scan can be performed automatically in either a Z-Matrix or redundant internal coordinate system. Both options will be illustrated using the rotational transition state in hydrogen peroxide (H-O-O-H) as an example: 1) Coordinate Driving in Internal Coordinates The following is a Z-Matrix describing the hydrogen peroxide molecule together with its structural variables: #P HF/6-31G(d) opt=Z-Matrix H2O2 rotational potential 0. to 180., HF/6-31G(d) level first step at d4=0.0 0 1 H1 O2 1 r2 O3 2 r3 1 a3 H4 3 r2 2 a3 1 d4 r2=1.0 r3=1.3 a3=110. d4=0.0 F The last line of the Z-Matrix describes a value of 0.0 degrees for the H/O/O/H dihedral angle d4, the tailing character F indicating that this variable is frozen and not to be varied during the geometry optimization. Once the (partial) geometry optimization has completed, a series of additional partial geometry optimizations can be performed, fixing the H/O/O/H dihedral angle to larger and larger values. A complete rotational potential can thus be calculated through a series of separate, constrained geometry optimizations, varying the dihedral angle d4 from 0.0 to 180.0. The same final result can be achieved in a single job using the following input: #P HF/6-31G(d) opt=Z-Matrix nosymm H2O2 rotational potential 0. to 180., HF/6-31G(d) level internal coordinates 0 1 H1 O2 1 r2 O3 2 r3 1 a3 H4 3 r2 2 a3 1 d4 r2=1.0 r3=1.3 a3=110. d4=0.0 S 18 +10.0 The last line of the Z-Matrix again describes an initial value of 0.0 degrees for the H/O/O/H dihedral angle d4 but also specifies a Scan of 18 steps, in each of which the dihedral angle d4 is varied by +10.0 degrees. In order to avoid problems caused through changes in the point group along the pathway (C2v at d4=0.0, C2 for d4=+10.0 - +170.0, C2h at d4=180.0) the nosymm keyword has been added. The choice of internal coordinates ensures, however, that both O-H bond distances as well as both H-O-O bond angles are identical all along the pathway. Gaussian performs a series of constrained optimizations, writing the results of all of these optimizations to the standard output together with a summary of the overall results: Summary of Optimized Potential Surface Scan 1 2 3 4 5 EIGENVALUES -- -150.75020-150.75054-150.75153-150.75305-150.75495 r2 0.94896 0.94907 0.94923 0.94948 0.94975 r3 1.40327 1.40328 1.40223 1.40043 1.39830 a3 106.69296 106.59654 106.35646 105.98433 105.53225 d4 0.00000 10.00000 20.00000 30.00000 40.00000 6 7 8 9 10 EIGENVALUES -- -150.75704-150.75910-150.76097-150.76251-150.76366 r2 0.94999 0.95014 0.95017 0.95008 0.94989 r3 1.39619 1.39440 1.39316 1.39262 1.39283 a3 105.03625 104.53256 104.04527 103.58323 103.14392 d4 50.00000 60.00000 70.00000 80.00000 90.00000 11 12 13 14 15 EIGENVALUES -- -150.76439-150.76474-150.76477-150.76457-150.76425 r2 0.94962 0.94934 0.94908 0.94887 0.94872 r3 1.39376 1.39528 1.39721 1.39932 1.40138 a3 102.72086 102.31073 101.91674 101.54825 101.21876 d4 100.00000 110.00000 120.00000 130.00000 140.00000 16 17 18 19 EIGENVALUES -- -150.76389-150.76357-150.76336-150.76328 r2 0.94863 0.94859 0.94857 0.94857 r3 1.40320 1.40461 1.40549 1.40549 a3 100.94334 100.73592 100.60734 100.60734 d4 150.00000 160.00000 170.00000 180.00000 Largest change from initial coordinates is atom 4 1.554 Angstoms. In this particular case the energetically most favorable structure is the one at 120.0 degrees with an energy of -150.76477 Hartree. The structure at 180.0 degrees is only slightly less favorable at -150.76328 (+3.9 kJ/mol), while the structure at 0.0 degrees is substantially less favorable at -150.75020 Hartree (+38.3 kJ/mol). 2) Coordinate Driving in Redundant Internal Coordinates The Z-Matrix used in the previous input file for internal coordinates can also be used for the redundant internal coordinate definition. All that is required to perform constrained geometry optimizations in redundant internals is the modification of the opt keyword: #P HF/6-31G(d) opt=ModRed H2O2 rotational potential 0. to 180., HF/6-31G(d) level redundant internals, structure at d4=0.0 0 1 H1 O2 1 r2 O3 2 r3 1 a3 H4 3 r2 2 a3 1 d4 r2=1.0 r3=1.3 a3=110. d4=0.0 1 2 3 4 0.0 F The modified keyword opt=ModRed leads the program to read additional input after specification of the structure of the system. This information is given on separate lines, one constraint per line. In the current example the dihedral angle specified through the centers 1, 2, 3, and 4 is set to 0.0 degrees and frozen to this value during the geometry optimization. That the dihedral angle defined through atoms 1/2/3/4 is indeed constrained to one value is visible in the list of redundant internal coordinates at the beginning of the output file: ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(2,3) 1.3 estimate D2E/DX2 ! ! R3 R(3,4) 1.0 estimate D2E/DX2 ! ! A1 A(1,2,3) 110.0 estimate D2E/DX2 ! ! A2 A(2,3,4) 110.0 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Frozen ! -------------------------------------------------------------------------------- As in the Z-Matrix example before, a complete rotational potential can be constructed by performing a series of constrained optimizations with different values for dihedral angle 1/2/3/4. A complete relaxed rotational potential can be calculated in redundant internals in one calculation using the following input: #P HF/6-31G(d) opt=AddRed nosymm H2O2 rotational potential 0. to 180., HF/6-31G(d) level redundant internals 0 1 H1 O2 1 r2 O3 2 r3 1 a3 H4 3 r2 2 a3 1 d4 r2=1.0 r3=1.3 a3=110. d4=0.0 1 2 3 4 0.0 S 18 +10.0 The keyword options opt=AddRed and opt=ModRed produce identical results and are synonymous. The calculations performed in this case are very similar to those performed before in the internal coordinate system. That the dihedral angle defined through atoms 1/2/3/4 will be scanned is visible in the list of redundant internal coordinates at the beginning of the output file: ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(2,3) 1.3 estimate D2E/DX2 ! ! R3 R(3,4) 1.0 estimate D2E/DX2 ! ! A1 A(1,2,3) 110.0 estimate D2E/DX2 ! ! A2 A(2,3,4) 110.0 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! -------------------------------------------------------------------------------- Again a summary of the potential energy surface scan is given at the end of the output file containing all geometrical parameters as well as the energy for each of the optimized points. "soumya s soumya_samineni~!~rediffmail.com" wrote: Sent to CCL by: "soumya s" [soumya_samineni#rediffmail.com] Hi all.. Is it possible to scan, by changing the dihedral angle and optimise the the molecule at each of the dihedral angle (ofcourse keeping the dihedral angle constant for that paricular optimisation)..? thanx in advance soumyahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-2017969838-1192685008=:68487 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
I think that you search a transition state structure for a compound, right? So, the search for transition states is similar to searches for local minima in that an attempt is made to minimize the gradient of the energy with respect to structural coordinates. In contrast to minima, however, transition states are located on a hilltop with respect to one of the coordinates, while they are minima with respect to the others. Three different strategies exist to search for transition states, which will be discussed in the following:

1) scanning the potential energy surface (a global approach)
2) walking uphill to the transition state (a local approach)
3) automated global search algorithms
 
Transition states can be localized in many cases through scanning one structural degree of freedom. This will, of course, only be successful if the reaction pathway can be described by essentially ONE structural parameter. In order to cover the relevant part of a potential energy surface, a series of calculations must be performed in which one of the structural parameters is fixed to a certain value, while all other parameters are optimized to their most favorable values. This relaxed potential energy surface scan can be performed automatically in either a Z-Matrix or redundant internal coordinate system. Both options will be illustrated using the rotational transition state in hydrogen peroxide (H-O-O-H) as an example:
1) Coordinate Driving in Internal Coordinates
The following is a Z-Matrix describing the hydrogen peroxide molecule together with its structural variables:
#P HF/6-31G(d) opt=Z-Matrix
 
H2O2 rotational potential 0. to 180., HF/6-31G(d) level
first step at d4=0.0
 
0 1
H1
O2  1  r2
O3  2  r3  1  a3
H4  3  r2  2  a3  1  d4
 
r2=1.0
r3=1.3
a3=110.
d4=0.0 F
 

The last line of the Z-Matrix describes a value of 0.0 degrees for the H/O/O/H dihedral angle d4, the tailing character F indicating that this variable is frozen and not to be varied during the geometry optimization. Once the (partial) geometry optimization has completed, a series of additional partial geometry optimizations can be performed, fixing the H/O/O/H dihedral angle to larger and larger values. A complete rotational potential can thus be calculated through a series of separate, constrained geometry optimizations, varying the dihedral angle d4 from 0.0 to 180.0.

The same final result can be achieved in a single job using the following input:
#P HF/6-31G(d) opt=Z-Matrix nosymm
 
H2O2 rotational potential 0. to 180., HF/6-31G(d) level
internal coordinates
 
0 1
H1
O2  1  r2
O3  2  r3  1  a3
H4  3  r2  2  a3  1  d4
 
r2=1.0
r3=1.3
a3=110.
d4=0.0 S  18  +10.0
 

The last line of the Z-Matrix again describes an initial value of 0.0 degrees for the H/O/O/H dihedral angle d4 but also specifies a Scan of 18 steps, in each of which the dihedral angle d4 is varied by +10.0 degrees. In order to avoid problems caused through changes in the point group along the pathway (C2v at d4=0.0, C2 for d4=+10.0 - +170.0, C2h at d4=180.0) the nosymm keyword has been added. The choice of internal coordinates ensures, however, that both O-H bond distances as well as both H-O-O bond angles are identical all along the pathway.
Gaussian performs a series of constrained optimizations, writing the results of all of these optimizations to the standard output together with a summary of the overall results:
 
 Summary of Optimized Potential Surface Scan 
                           1         2         3         4         5
   EIGENVALUES --  -150.75020-150.75054-150.75153-150.75305-150.75495
         r2           0.94896   0.94907   0.94923   0.94948   0.94975
         r3           1.40327   1.40328   1.40223   1.40043   1.39830
         a3         106.69296 106.59654 106.35646 105.98433 105.53225
         d4           0.00000  10.00000  20.00000  30.00000  40.00000
                           6         7         8         9        10
   EIGENVALUES --  -150.75704-150.75910-150.76097-150.76251-150.76366
         r2           0.94999   0.95014   0.95017   0.95008   0.94989
         r3           1.39619   1.39440   1.39316   1.39262   1.39283
         a3         105.03625 104.53256 104.04527 103.58323 103.14392
         d4          50.00000  60.00000  70.00000  80.00000  90.00000
                          11        12        13        14        15
   EIGENVALUES --  -150.76439-150.76474-150.76477-150.76457-150.76425
         r2           0.94962   0.94934   0.94908   0.94887   0.94872
         r3           1.39376   1.39528   1.39721   1.39932   1.40138
         a3         102.72086 102.31073 101.91674 101.54825 101.21876
         d4         100.00000 110.00000 120.00000 130.00000 140.00000
                          16        17        18        19 
     EIGENVALUES --  -150.76389-150.76357-150.76336-150.76328
           r2           0.94863   0.94859   0.94857   0.94857
           r3           1.40320   1.40461   1.40549   1.40549
           a3         100.94334 100.73592 100.60734 100.60734
           d4         150.00000 160.00000 170.00000 180.00000
 Largest change from initial coordinates is atom    4       1.554 Angstoms.

In this particular case the energetically most favorable structure is the one at 120.0 degrees with an energy of -150.76477 Hartree. The structure at 180.0 degrees is only slightly less favorable at -150.76328 (+3.9 kJ/mol), while the structure at 0.0 degrees is substantially less favorable at -150.75020 Hartree (+38.3 kJ/mol).
2) Coordinate Driving in Redundant Internal Coordinates
The Z-Matrix used in the previous input file for internal coordinates can also be used for the redundant internal coordinate definition. All that is required to perform constrained geometry optimizations in redundant internals is the modification of the opt keyword:
#P HF/6-31G(d) opt=ModRed
 
H2O2 rotational potential 0. to 180., HF/6-31G(d) level
redundant internals, structure at d4=0.0
 
0 1
H1
O2  1  r2
O3  2  r3  1  a3
H4  3  r2  2  a3  1  d4
 
r2=1.0
r3=1.3
a3=110.
d4=0.0
 
1 2 3 4 0.0 F
 

The modified keyword opt=ModRed leads the program to read additional input after specification of the structure of the system. This information is given on separate lines, one constraint per line. In the current example the dihedral angle specified through the centers 1, 2, 3, and 4 is set to 0.0 degrees and frozen to this value during the geometry optimization. That the dihedral angle defined through atoms 1/2/3/4 is indeed constrained to one value is visible in the list of redundant internal coordinates at the beginning of the output file:
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0            estimate D2E/DX2                !
 ! R2    R(2,3)                  1.3            estimate D2E/DX2                !
 ! R3    R(3,4)                  1.0            estimate D2E/DX2                !
 ! A1    A(1,2,3)              110.0            estimate D2E/DX2                !
 ! A2    A(2,3,4)              110.0            estimate D2E/DX2                !
 ! D1    D(1,2,3,4)              0.0            Frozen                          !
 --------------------------------------------------------------------------------

As in the Z-Matrix example before, a complete rotational potential can be constructed by performing a series of constrained optimizations with different values for dihedral angle 1/2/3/4. A complete relaxed rotational potential can be calculated in redundant internals in one calculation using the following input:
#P HF/6-31G(d) opt=AddRed nosymm
 
H2O2 rotational potential 0. to 180., HF/6-31G(d) level
redundant internals
 
0 1
H1
O2  1  r2
O3  2  r3  1  a3
H4  3  r2  2  a3  1  d4
 
r2=1.0
r3=1.3
a3=110.
d4=0.0
 
1 2 3 4 0.0 S 18 +10.0
 

The keyword options opt=AddRed and opt=ModRed produce identical results and are synonymous. The calculations performed in this case are very similar to those performed before in the internal coordinate system. That the dihedral angle defined through atoms 1/2/3/4 will be scanned is visible in the list of redundant internal coordinates at the beginning of the output file:
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0            estimate D2E/DX2                !
 ! R2    R(2,3)                  1.3            estimate D2E/DX2                !
 ! R3    R(3,4)                  1.0            estimate D2E/DX2                !
 ! A1    A(1,2,3)              110.0            estimate D2E/DX2                !
 ! A2    A(2,3,4)              110.0            estimate D2E/DX2                !
 ! D1    D(1,2,3,4)              0.0            Scan                            !
 --------------------------------------------------------------------------------

Again a summary of the potential energy surface scan is given at the end of the output file containing all geometrical parameters as well as the energy for each of the optimized points.
 


"soumya s soumya_samineni~!~rediffmail.com" <owner-chemistry],[ccl.net> wrote:

Sent to CCL by: "soumya s" [soumya_samineni#rediffmail.com]
Hi all..
Is it possible to scan, by changing the dihedral angle and optimise the the molecule at each of the dihedral angle (ofcourse keeping the dihedral angle constant for that paricular optimisation)..?

thanx in advance
soumya


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http://mail.yahoo.com --0-2017969838-1192685008=:68487-- From owner-chemistry@ccl.net Thu Oct 18 02:03:00 2007 From: "Venkat rao rao dkvenkata_rao[A]yahoo.co.in" To: CCL Subject: CCL: Problem with Autodock (Windows version) Message-Id: <-35411-071016080205-32002-rTEd6iMaa+auc+9fsk6PFw++server.ccl.net> X-Original-From: "Venkat rao rao" Date: Tue, 16 Oct 2007 08:02:01 -0400 Sent to CCL by: "Venkat rao rao" [dkvenkata_rao-*-yahoo.co.in] Dear all I am venkat. Actually i awas docking 8 atom type molecule using Autodock (windows version) but it is telling maximum number of atom types alloed are 6 kindly suggest me how to rectify this problem Venkat Indian Institute of Science Bangalore-16 From owner-chemistry@ccl.net Thu Oct 18 08:46:00 2007 From: "Jinsong Zhao jszhao:+:mail.hzau.edu.cn" To: CCL Subject: CCL: Input file for STERIMOL program Message-Id: <-35412-071018084112-13623-ZmIAm2nEq7qRB51By5/qSA*|*server.ccl.net> X-Original-From: "Jinsong Zhao" Date: Thu, 18 Oct 2007 08:40:59 -0400 Sent to CCL by: "Jinsong Zhao" [jszhao-#-mail.hzau.edu.cn] Dear all, Recently, I hope to use STERIMOL program (QCPE: QCMP093) to calculate some Verloop's parameters. However, I don't know how to prepare a input file for this program. Although I have some example input files, I don't understand those code. I have searched google, and don't find any information about the rules to write a input file for STERIMOL. If you happen to have any manual or hints or experience on it, please give me a hand. Thanks in advance! Best regards, Jinsong Zhao -- Jinsong Zhao, Dr. College of Resources and Environment, Huazhong Agricultural University, Wuhan 430070, P. R. China E-mail: jszhao[a]mail.hzau.edu.cn From owner-chemistry@ccl.net Thu Oct 18 09:21:01 2007 From: "=?ISO-8859-1?Q?Sina_T=FCreli?= sinatureli^gmail.com" To: CCL Subject: CCL:G: g98:SCAN Message-Id: <-35413-071017162431-26953-JpMPgdbZ2G8habh+z+wiIQ(0)server.ccl.net> X-Original-From: "=?ISO-8859-1?Q?Sina_T=FCreli?=" Content-Type: multipart/alternative; boundary="----=_Part_28537_30971638.1192652659277" Date: Wed, 17 Oct 2007 23:24:19 +0300 MIME-Version: 1.0 Sent to CCL by: "=?ISO-8859-1?Q?Sina_T=FCreli?=" [sinatureli.[*].gmail.com] ------=_Part_28537_30971638.1192652659277 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I believe by g98 you mean gaussian98. I dont know if it is possible in gaussian but I do know it is possible in spartan. Just in case you have it here it goes: It is possible in spartan. You select from the upper bar constrain dihedral and select the four atoms that constitute your dihedral. And lock it. When you do so, a colored angle appears on your mid bond of the dihedral. You select it and from the upper menu display go to proporties. You check dynamic, the range of angles and the number of steps. Then from the upper menu setup you select calculations and perform the calculations for energy profile (or conformer search I am not sure but one of them should work). You can also see the spartan manual for that, it probably tells there. Spartan is not free though. There is spartan04 and the newer one spartan06. After you have done so, you go to display from the upper menu and then the spread sheet. You can add the values for things like angle, energy etc for each confuguration and then plot them into a graph if you like. On 10/17/07, soumya s soumya_samineni~!~rediffmail.com < owner-chemistry[*]ccl.net> wrote: > > > Sent to CCL by: "soumya s" [soumya_samineni#rediffmail.com] > Hi all.. > Is it possible to scan, by changing the dihedral angle and optimise > the the molecule at each of the dihedral angle (ofcourse keeping the > dihedral angle constant for that paricular optimisation)..? > > thanx in advance > soumya> > > > ------=_Part_28537_30971638.1192652659277 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I believe by g98 you mean gaussian98. I dont know if it is possible in gaussian but I do know it is possible in spartan. Just in case you have it here it goes:

It is possible in spartan. You select from the upper bar constrain dihedral and select the four atoms that constitute your dihedral. And lock it. When you do so, a colored angle appears on your mid bond of the dihedral. You select it and from the upper menu display go to proporties. You check dynamic, the range of angles and the number of steps. Then from the upper menu setup you select calculations and perform the calculations for energy profile (or conformer search I am not sure but one of them should work). You can also see the spartan manual for that, it probably tells there. Spartan is not free though. There is spartan04 and the newer one spartan06.

After you have done so, you go to display from the upper menu and then the spread sheet. You can add the values for things like angle, energy etc for each confuguration and then plot them into a graph if you like.

On 10/17/07, soumya s soumya_samineni~!~rediffmail.com <owner-chemistry[*]ccl.net > wrote:

Sent to CCL by: "soumya  s" [soumya_samineni#rediffmail.com]
Hi all..
Is it possible to scan, by changing the dihedral angle and optimise the  the molecule at each of the dihedral angle (ofcourse keeping the dihedral angle constant for that paricular optimisation)..?

thanx in advance
soumya



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------=_Part_28537_30971638.1192652659277-- From owner-chemistry@ccl.net Thu Oct 18 09:56:01 2007 From: "David Danovich david.danovich^^huji.ac.il" To: CCL Subject: CCL: New book about modern valence bond theory Message-Id: <-35414-071018040840-21286-iA0gUcbe9Ggzkc2J7w6ojg{=}server.ccl.net> X-Original-From: "David Danovich" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="windows-1255"; reply-type=original Date: Thu, 18 Oct 2007 09:18:16 +0200 MIME-Version: 1.0 Sent to CCL by: "David Danovich" [david.danovich() huji.ac.il] Hello, We would like to bring to the attention of the CCL community the First Book on the Application of Modern Valence Bond Theory Since Pauling's "The Nature of The Chemical Bond". Sason Shaik and Philippe C. Hiberty Please use link below in order to get information about the book http://yfaat.ch.huji.ac.il/Sason-site/Shaik_Hiberty_BookCover.pdf David ________________________________________________________________ Dr. David Danovich, Department of Organic Chemistry, The Hebrew University, Edmond J. Safra Campus - Givat Ram, 91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html, david.danovich_+_huji.ac.il FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669 From owner-chemistry@ccl.net Thu Oct 18 10:37:01 2007 From: "David Gallagher gallagher.da]_[gmail.com" To: CCL Subject: CCL: Ionic Liquids - property prediction Message-Id: <-35415-071018020749-16285-O2AbIsL4llDsU18CaH+hRA|-|server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_47830921==.ALT" Date: Wed, 17 Oct 2007 13:30:30 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da**gmail.com] --=====================_47830921==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Ionic Liquids - property prediction New Product Release: COSMObase-IL COSMObase-IL, a database of commonly used and commercially available ionic liquid anions and cations, is now available from COSMOlogic in Europe & from CAChe Research in the Americas. COSMObase-IL is a database of pre-calculated COSMOfiles to facilitate the fast screening of thermodynamic properties and activity coefficients of solutes in ionic liquids and mixtures. As it is based on quantum chemistry, the method is not restricted to known ionic liquids, but can also be used as a tool for the design of novel or tailor-made ionic liquids. New anions and cations can be easily added using DFT/COSMOtherm calculations, or by request to COSMOlogic. For more information please visit http://www.cacheresearch.com/cosmo.html David Gallagher CAChe Research --=====================_47830921==.ALT Content-Type: text/html; charset="us-ascii" Ionic Liquids - property prediction

      New Product Release: COSMObase-IL

COSMObase-IL, a database of commonly used and commercially available ionic liquid anions and cations, is now available from COSMOlogic in Europe & from CAChe Research in the Americas.

COSMObase-IL is a database of pre-calculated COSMOfiles to facilitate the fast screening of thermodynamic properties and activity coefficients of solutes in ionic liquids and mixtures.  As it is based on quantum chemistry, the method is not restricted to known ionic liquids, but can also be used as a tool for the design of novel or tailor-made ionic liquids.  New anions and cations can be easily added using DFT/COSMOtherm calculations, or by request to COSMOlogic.  For more information please visit http://www.cacheresearch.com/cosmo.html

David Gallagher
CAChe Research

--=====================_47830921==.ALT-- From owner-chemistry@ccl.net Thu Oct 18 11:10:02 2007 From: "Andrew C Good andrew.good:+:bms.com" To: CCL Subject: CCL: Spring 2008 ACS CCG Excellence Student Travel Award Stipends Message-Id: <-35416-071018110116-17102-7PbityxVL4fMbF5HjJN2Ow[]server.ccl.net> X-Original-From: "Andrew C Good" Date: Thu, 18 Oct 2007 11:01:12 -0400 Sent to CCL by: "Andrew C Good" [andrew.good:_:bms.com] 5 1150 CCG Excellence Student Travel Award Stipends Available for the Spring 2008 New Orleans ACS The CCG Excellence Awards have been created to stimulate graduate student participation in COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are American graduate students in good standing who present work within the COMP program, either in oral or poster format. Winners receive 1,150, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session For details of application requirments visit the CCG Award url at http://membership.acs.org/C/COMP/CCG/ccg.html Closing date for entries (including supporting info.) is Oct 28 2007. From owner-chemistry@ccl.net Thu Oct 18 11:45:01 2007 From: "Anastassia Alexandrova anastassia.alexandrova%x%yale.edu" To: CCL Subject: CCL: New book about modern valence bond theory Message-Id: <-35417-071018111533-24723-bnBpSQAMm6G0KeDIeSZD9Q*server.ccl.net> X-Original-From: Anastassia Alexandrova Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format="flowed" Date: Thu, 18 Oct 2007 10:45:32 -0400 MIME-Version: 1.0 Sent to CCL by: Anastassia Alexandrova [anastassia.alexandrova.#,#.yale.edu] Hello! Thank you for sharing this exciting news! However, I would like to object that this is the first book since Pauling. There is "Valency and Bonding" by Weinhold and Landis (Cambridge, 2005). Lovely book. Best --------------------------------------- Anastassia Alexandrova, Ph.D. Yale University Department of Chemistry 225 Prospect Street New Haven, CT 06520-8107 Phone: 203-432-6288 Fax: 203-432-6144 anastassia.alexandrova#,#yale.edu http://zarbi.chem.yale.edu/~anastassia/ --------------------------------------- God Rules Over Mankind, Animals, Cosmos and Such Quoting "David Danovich david.danovich^^huji.ac.il" : > > Sent to CCL by: "David Danovich" [david.danovich() huji.ac.il] > > Hello, > > We would like to bring to the attention of the CCL community the > First Book on the Application of Modern Valence Bond Theory Since > Pauling's "The Nature of The Chemical Bond". > > Sason Shaik and Philippe C. Hiberty > > Please use link below in order to get information about the book > > http://yfaat.ch.huji.ac.il/Sason-site/Shaik_Hiberty_BookCover.pdf > > David > ________________________________________________________________ > Dr. David Danovich, Department of Organic Chemistry, The Hebrew University, > Edmond J. Safra Campus - Givat Ram, 91904 Jerusalem, Israel > http://yfaat.ch.huji.ac.il/david.html, david.danovich-*-huji.ac.il > FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > From owner-chemistry@ccl.net Thu Oct 18 16:20:00 2007 From: "Steve Bowlus chezbowlus(0)comcast.net" To: CCL Subject: CCL: Input file for STERIMOL program Message-Id: <-35418-071018101911-9981-nHPyYdWWtxulPztN1lS1Hw::server.ccl.net> X-Original-From: Steve Bowlus Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 18 Oct 2007 06:48:25 -0700 MIME-Version: 1.0 Sent to CCL by: Steve Bowlus [chezbowlus^comcast.net] I have some additional, more detailed information on STERIMOL which I believe did not make it into the QCPE documentation packet (I don't remember what is in the deposited version). Please give me a few days to dig through my files to locate this information. Can anyone suggest an additional repository for this information? Stuff keeps disappearing out of my personal archives ... Cheers, Steve Bowlus (ported Sterimol to the PC) Jinsong Zhao jszhao:+:mail.hzau.edu.cn wrote: > Sent to CCL by: "Jinsong Zhao" [jszhao-#-mail.hzau.edu.cn] > Dear all, > > Recently, I hope to use STERIMOL program (QCPE: QCMP093) to calculate some Verloop's parameters. However, I don't know how to prepare a input file for this program. Although I have some example input files, I don't understand those code. > > I have searched google, and don't find any information about the rules to write a input file for STERIMOL. > > > If you happen to have any manual or hints or experience on it, please give me a hand. > > Thanks in advance! > > Best regards, > > Jinsong Zhao > > -- > Jinsong Zhao, Dr. > College of Resources and Environment, > Huazhong Agricultural University, > Wuhan 430070, P. R. China > E-mail: jszhao ~ mail.hzau.edu.cn> > > > From owner-chemistry@ccl.net Thu Oct 18 21:16:00 2007 From: "Jan Labanowski janl|*|speakeasy.net" To: CCL Subject: CCL: Input file for STERIMOL program Message-Id: <-35419-071018205805-17777-LdcApNf2AbUHcXxwlXlLOA-*-server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 19 Oct 2007 00:57:54 +0000 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [janl() speakeasy.net] Just to remind ALL CCL friends out there. I do encourage submission of documents to the CCL Archives. Details at: http://server.ccl.net/chemistry/aboutccl/contributing/ This service is, unfortunately, not used often (to say it lightly) though it is a pity, since putting it on CCL will make it visible via any major search engine. So please contribute... I wish I could force you to do it {:-)} Jan Labanowski CCL Keeper > > Sent to CCL by: Steve Bowlus [chezbowlus^comcast.net] > > I have some additional, more detailed information on STERIMOL which I believe > did not make it into the QCPE documentation packet (I don't remember what is in > the deposited version). Please give me a few days to dig through my files to > locate this information. > > Can anyone suggest an additional repository for this information? Stuff keeps > disappearing out of my personal archives ... > > Cheers, > Steve Bowlus > (ported Sterimol to the PC) >