From owner-chemistry@ccl.net Fri Apr 11 08:29:00 2014 From: "Dario Gregorio Perez derwiszck++gmail.com" To: CCL Subject: CCL:G: ADMP total kinetic energy related to velocities Message-Id: <-49907-140411035654-8000-v44uHtvSe2ceeapd5RHjUw||server.ccl.net> X-Original-From: "Dario Gregorio Perez" Date: Fri, 11 Apr 2014 03:56:53 -0400 Sent to CCL by: "Dario Gregorio Perez" [derwiszck|-|gmail.com] Hello all CCL Subscribers, I would like to focus on a problem that I obtained with ADMP (Atom Centered Density Matrix Propagation) implemented in gaussian. I am trying to calculate the kinetic energies from velocities. As you know we can define the NKE (nuclear kinetic energy) in the input and program randomly generate us the velocities. However, generated velocities: ADMP step 0 GnVelC Random: Velocity I= 1 X= 3.398782212293D-01 Y= 1.465871681630D-01 Z= 6.424346183195D-01 I= 2 X= 5.013104147695D-01 Y= 3.472184481623D-01 Z= 5.311228776839D-01 I= 3 X= 8.478196138519D-01 Y= 4.055930070705D-01 Z= 6.444282418968D-01 I= 4 X= 1.676431686815D-01 Y= 2.277398149910D-01 Z= 6.024104048879D-02 I= 5 X= 1.732845504177D-01 Y= 9.368130619597D-01 Z= 5.517780556128D-01 I= 6 X= 6.893582811025D-01 Y= 4.348692854433D-01 Z= 3.349183234847D-02 I= 7 X= 7.669745262782D-01 Y= 4.634406180743D-01 Z= 8.149850049870D-01 I= 8 X= 5.653485273988D-01 Y= 6.683079621588D-01 Z= 1.607799839639D-01 I= 9 X= 6.846587566952D-01 Y= 6.774363692626D-01 Z= 9.833239520217D-01 I= 10 X= 6.558141826505D-01 Y= 2.262089648952D-01 Z= 9.651211563677D-01 I= 11 X= 8.738928624306D-01 Y= 9.862285094204D-01 Z= 9.754484548179D-01 I= 12 X= 5.057309487267D-01 Y= 7.118213486021D-01 Z= 8.452797536316D-01 I= 13 X= 7.157120462557D-01 Y= 8.235984112087D-01 Z= 7.521027257725D-02 GnVelC Scaled: Velocity I= 1 X= 4.697014674563D-02 Y= 2.025790524247D-02 Z= 8.878252977727D-02 I= 2 X= 6.927958979445D-02 Y= 4.798454400516D-02 Z= 7.339958239907D-02 I= 3 X= 1.171661177124D-01 Y= 5.605173227103D-02 Z= 8.905804255253D-02 I= 4 X= 2.316778111110D-02 Y= 3.147295667036D-02 Z= 8.325130400041D-03 I= 5 X= 2.394740307993D-02 Y= 1.294647442673D-01 Z= 7.625406579277D-02 I= 6 X= 9.526723867914D-02 Y= 6.009762578655D-02 Z= 4.628470381238D-03 I= 7 X= 1.059935700474D-01 Y= 6.404609792326D-02 Z= 1.126284736376D-01 I= 8 X= 7.812946413071D-02 Y= 9.235814798704D-02 Z= 2.221930964929D-02 I= 9 X= 9.461777855709D-02 Y= 9.361966636168D-02 Z= 1.358924092220D-01 I= 10 X= 9.063154527979D-02 Y= 3.126139779676D-02 Z= 1.333768376742D-01 I= 11 X= 1.207693621552D-01 Y= 1.362938103084D-01 Z= 1.348040392229D-01 I= 12 X= 6.989049427639D-02 Y= 9.837156696767D-02 Z= 1.168151166779D-01 I= 13 X= 9.890924966787D-02 Y= 1.138188204411D-01 Z= 1.039383319989D-02 GnVelC MW: Velocity I= 1 X= -7.767235652917D-03 Y= -8.629435985058D-02 Z= -2.943473782054D-02 I= 2 X= -1.051105078791D-03 Y= -3.895073834557D-02 Z= -2.234634745708D-02 I= 3 X= 3.993532120872D-02 Y= -6.509787237278D-03 Z= 3.797451060452D-02 I= 4 X= -7.340768346256D-02 Y= -2.927558997435D-02 Z= -3.158980977140D-02 I= 5 X= -9.115183242473D-02 Y= 4.121349582598D-02 Z= -4.331312607715D-02 I= 6 X= 6.204152852713D-03 Y= -7.243917416043D-04 Z= -3.186792874862D-02 I= 7 X= 8.686570687864D-02 Y= 3.810551973465D-02 Z= 8.400773139458D-02 I= 8 X= 6.267344029835D-02 Y= 5.941458318215D-02 Z= -1.843245336307D-02 I= 9 X= 8.105817639074D-02 Y= 6.647616584633D-02 Z= 1.075468825745D-01 I= 10 X= 5.858619789816D-02 Y= 6.284739985947D-04 Z= 8.940120953276D-02 I= 11 X= 8.018795918517D-02 Y= 1.128080348882D-01 Z= 1.008359087201D-01 I= 12 X= 3.293437281697D-02 Y= 7.532804416915D-02 Z= 8.543617786663D-02 I= 13 X= 7.472863614520D-02 Y= 1.030715738732D-01 Z= 9.256829738788D-03 GnVelC Scaled: Velocity I= 1 X= -1.083126389307D-02 Y= -1.203358602458D-01 Z= -4.104618775637D-02 I= 2 X= -1.465746244412D-03 Y= -5.431607134159D-02 Z= -3.116156083960D-02 I= 3 X= 5.568905360863D-02 Y= -9.077775750015D-03 Z= 5.295474013503D-02 I= 4 X= -1.023656326255D-01 Y= -4.082425908095D-02 Z= -4.405139502076D-02 I= 5 X= -1.271095143043D-01 Y= 5.747144404967D-02 Z= -6.039933890757D-02 I= 6 X= 8.651574354571D-03 Y= -1.010150646367D-03 Z= -4.443922669866D-02 I= 7 X= 1.211325929203D-01 Y= 5.313742990063D-02 Z= 1.171471999116D-01 I= 8 X= 8.739693261438D-02 Y= 8.285251771665D-02 Z= -2.570370920794D-02 I= 9 X= 1.130341009867D-01 Y= 9.269976180145D-02 Z= 1.499721030871D-01 I= 10 X= 8.169735003318D-02 Y= 8.763951594743D-04 Z= 1.246683036384D-01 I= 11 X= 1.118205994761D-01 Y= 1.573086809428D-01 Z= 1.406137763870D-01 I= 12 X= 4.592636287524D-02 Y= 1.050435394784D-01 Z= 1.191391416251D-01 I= 13 X= 1.042076762733D-01 Y= 1.437313693547D-01 Z= 1.290847480292D-02 do not match to nuclear kinetic energy given in the input. Moreover, they are few times bigger (around 3.5 times than given energy). I tried to calculate KE including for both: "pure" and scaled. Without success. Due to that problem I would like to ask you: 1. Total kinetic energy is: translation kinetic energy + rotation KE and vibration KE. Gaussian output print in the ADMP step 0 this: Summary information for step 0 Time (fs) 0.000000 EKinC = 0.1567570; EKinPA = 0.0000000; EKinPB = 0.0000000 EKin = 0.1567570; EPot = -322.7887432; ETot = -322.6319862 ETot-EKinP = -322.6319862 Integrand for the Velocity-Velocity Auto-Correlation Function = 2.939453785855D-01 Angular momentum JX = -0.2072213981D-13 JY = -0.5055706342D-14 JZ = 0.1946845813D-13 Jtot = 0.2887885224D-13 H-BAR; J (Quantum Number) = 0.0000000000D+00 Total energy -3.226319862D+02 A.U. Total angular momentum 2.887885D-14 h-bar So, EKinC is the total kinetic energy. So keyword NKE in referring to total kinetic energy. Does it mean that include also not only vibrational part but also translational and rotational. Rotational looks negligible (Jtot = 0.2887885224D-13 H-BAR) so does it mean that velocities "contain" translational and vibrational part? Later to do dynamic velocities are scaled again by factor of 10^15. Why? Is it just to minimized the numerical errors? Summary. Total kinetic energy calculated as: KE=SUM[i=1 to N](0.5*m"i"*|V"i"|) gives me value 0.5563189665 in a.u. Which is much bigger than printed in gaussian. Than I remove translational part considering that TKE is momentum^2/2m so, TKE=1/2M SUM[i=1 to N] (m"i"^2*v"i"^2), where M is total mass. TKE=0.0691092388 Than when I substract (KE-TKE) I should get vibrational KE, which is still much bigger that the one printed by gaussian. Please, can you drive me through this problem, where is the error? Units follow by ADMP maunal should be in a.u (??bohr/sec??). Thank you, Darek From owner-chemistry@ccl.net Fri Apr 11 09:04:00 2014 From: "Olasunkanmi Lukman Olawale walecomuk[A]yahoo.co.uk" To: CCL Subject: CCL:G: Gaussview/G09W interface Message-Id: <-49908-140411053258-30279-2Dd60tiueh6OGtTv/TBOtA_-_server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="-1953309981-208037671-1397208771=:41812" Date: Fri, 11 Apr 2014 10:32:51 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk|,|yahoo.co.uk] ---1953309981-208037671-1397208771=:41812 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =0A=0AHello,=0AI am using G09W (V. D.01) with input from Gaussview 5.0. The= se programs have been working perfectly until two day ago when the Gaussvie= w would bring up an error message at start-up: "Will not be able to execute= Gaussian using =0Athe following command-line: #GXXW-run-inp=3D#INFILE-out= =3D#OUTFILE =A0 =A0 =A0 =0AReason: Can't locate an executable file path for= :#GXXXW Tried =0A#GXXXW=3DG09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe,= g94w.exe.=0A=0ANow it is not possible to initiate Gaussian 09W calculation= s from GaussView Window again because the "submit" button is no longer acti= ve. More so, .chk files obtained from previous calculations would not open:= error: "Can't find Gaussian formchk utility"=0A=0AI presumed someone out t= here might have experienced this problem and resolved it before. Kindly sha= re your experience with me in order to normalize this urgly situation.=0A= =0AThank you in anticipation.=0A=A0=0ALukman =0Awalecomuk#yahoo.co.uk=0A ---1953309981-208037671-1397208771=:41812 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Hello,
I am using G09W (V. D.01) with input from Gaussview 5.0. These progr= ams have been working perfectly until two day ago when the Gaussview would = bring up an error message at start-up: "Will not be able to execute Gaussian using =0At= he following command-line: #GXXW-run-inp=3D#INFILE-out=3D#OUTFILE   &n= bsp;   =0AReason: Can't locate an executable file path for:#GXXXW Trie= d =0A#GXXXW=3DG09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe.

Now it is not possible to initiate Gaussian 09W calculat= ions from GaussView=0A Window again because the "submit" button is=0A no lo= nger active. More so, .chk files obtained from previous calculations would = not open: error: "Can't find Gaussian formchk utility"

I presumed someone out th= ere might have experienced this problem and resolved it before. Kindly shar= e your experience with me in order to normalize this urgly situation.

Thank you in anticipation.
 
Lukman
walecomuk#yahoo.co.uk
---1953309981-208037671-1397208771=:41812-- From owner-chemistry@ccl.net Fri Apr 11 10:39:00 2014 From: "Jean Jules Fifen julesfifen|a|gmail.com" To: CCL Subject: CCL:G: Gaussview/G09W interface Message-Id: <-49909-140411093135-4424-Leig7+kJMImE33FdM0VFwg[-]server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: multipart/alternative; boundary=047d7b34311ccebe2804f6c459ea Date: Fri, 11 Apr 2014 14:31:27 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen||gmail.com] --047d7b34311ccebe2804f6c459ea Content-Type: text/plain; charset=ISO-8859-1 Dear Lukman, If the problem persist, you can simply reinstalling those softwares, starting by gaussview. regards On Fri, Apr 11, 2014 at 10:32 AM, Olasunkanmi Lukman Olawale walecomuk[A] yahoo.co.uk wrote: > > Hello, > I am using G09W (V. D.01) with input from Gaussview 5.0. These programs > have been working perfectly until two day ago when the Gaussview would > bring up an error message at start-up: "Will not be able to execute > Gaussian using the following command-line: .. GXXW-run-inp= .. INFILE-out= > .. OUTFILE Reason: Can't locate an executable file path for: .. GXXXW > Tried .. GXXXW=G09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe. > > Now it is not possible to initiate Gaussian 09W calculations from > GaussView Window again because the "submit" button is no longer active. > More so, .chk files obtained from previous calculations would not open: > error: "Can't find Gaussian formchk utility" > > I presumed someone out there might have experienced this problem and > resolved it before. Kindly share your experience with me in order to > normalize this urgly situation. > > Thank you in anticipation. > > Lukman > walecomuk .. yahoo.co.uk > -- --------------------------------------------------------------------------- *Jean Jules FIFEN*, Ph.D. in Atomic & Molecular Physics Senior Lecturer, Department of Physics, Faculty of Science, University of Ngaoundere, Cameroon. P.O. BOX 454 Ngaoundere Private: P.O. BOX 547 Ngaoundere Phone number: +972 55 8961001/ +237 75 21 61 39 ----------------------------------------------------------------------------------------------------------------- --047d7b34311ccebe2804f6c459ea Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Lukman,
If the p= roblem persist, you can simply reinstalling those softwares, starting by ga= ussview.

regards
<= br>
On Fri, Apr 11, 2014 at 10:32 AM, Olasunk= anmi Lukman Olawale walecomuk[A]yahoo.co.uk<= /a> <owner-chemistry(_)ccl.net> wrote:

Hello,
I am using G09W= (V. D.01) with input from Gaussview 5.0. These programs have been working = perfectly until two day ago when the Gaussview would bring up an error mess= age at start-up: "Will not be able to execute Gaussian us= ing=20 the following command-line: .. GXXW-run-inp=3D .. INFILE-out=3D .. OUTFILE= =A0 =A0 =A0=20 Reason: Can't locate an executable file path for: .. GXXXW Tried=20 .. GXXXW=3DG09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe.

Now it is not possible to initi= ate Gaussian 09W calculations from GaussView Window again because the "submit" button is no longer active. More so, .chk files obtained from previous calculations = would not open: error: "Can't find Gaussian formchk utility"<= /span>

I presumed someone out there mig= ht have experienced this problem and resolved it before. Kindly share your = experience with me in order to normalize this urgly situation.

Thank you in anticipation.
=A0
Lukman <= br>w= alecomuk .. yahoo.co.uk



--
---------= ------------------------------------------------------------------
Jean Jules FIFEN,
Ph.D. in= Atomic & Molecular Physics
Senior Lecturer,
=
Dep= artment of Physics,
Faculty of Science,
Uni= versity of Ngaoundere, Cameroon.
P.O. BOX 454 Ngaounder= e
Private: P.O. BOX 547 Ngaoundere
Phone= number: +972 55 8961001/ +237 75 21 61 39 <= span style=3D"font-family:courier new,monospace">
---= ---------------------------------------------------------------------------= -----------------------------------
=A0
--047d7b34311ccebe2804f6c459ea-- From owner-chemistry@ccl.net Fri Apr 11 11:14:00 2014 From: "Victor Rosas Garcia rosas.victor|-|gmail.com" To: CCL Subject: CCL:G: Gaussview/G09W interface Message-Id: <-49910-140411093329-6150-MCMfOy9MFnnxximHOf+l7w]=[server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=047d7bd911d49600a904f6c460bd Date: Fri, 11 Apr 2014 08:33:21 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor::gmail.com] --047d7bd911d49600a904f6c460bd Content-Type: text/plain; charset=ISO-8859-1 My guess is that someone, perhaps accidentally, has deleted or moved the Gaussian executable. Thus GaussView is no longer able to find it. Hope this helps Victor 2014-04-11 4:32 GMT-05:00 Olasunkanmi Lukman Olawale walecomuk[A]yahoo.co.uk : > > Hello, > I am using G09W (V. D.01) with input from Gaussview 5.0. These programs > have been working perfectly until two day ago when the Gaussview would > bring up an error message at start-up: "Will not be able to execute > Gaussian using the following command-line: .. GXXW-run-inp= .. INFILE-out= > .. OUTFILE Reason: Can't locate an executable file path for: .. GXXXW > Tried .. GXXXW=G09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe. > > Now it is not possible to initiate Gaussian 09W calculations from > GaussView Window again because the "submit" button is no longer active. > More so, .chk files obtained from previous calculations would not open: > error: "Can't find Gaussian formchk utility" > > I presumed someone out there might have experienced this problem and > resolved it before. Kindly share your experience with me in order to > normalize this urgly situation. > > Thank you in anticipation. > > Lukman > walecomuk .. yahoo.co.uk > --047d7bd911d49600a904f6c460bd Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
My guess is that someone, perhaps accidentally, has d= eleted or moved the Gaussian executable. Thus GaussView is no longer able t= o find it.

Hope this helps

Victor

--047d7bd911d49600a904f6c460bd-- From owner-chemistry@ccl.net Fri Apr 11 16:17:00 2014 From: "oluwakemi whenu oluwakemi.whenu|*|gmail.com" To: CCL Subject: CCL:G: Gaussview/G09W interface Message-Id: <-49911-140411110351-13725-+NLNov7xMQRw+RrYm/TwKA]|[server.ccl.net> X-Original-From: oluwakemi whenu Content-Type: multipart/alternative; boundary=089e01229facba47af04f6c5a3da Date: Fri, 11 Apr 2014 16:03:42 +0100 MIME-Version: 1.0 Sent to CCL by: oluwakemi whenu [oluwakemi.whenu!=!gmail.com] --089e01229facba47af04f6c5a3da Content-Type: text/plain; charset=ISO-8859-1 Reinstall both programs gaussian first On Apr 11, 2014 2:12 PM, "Olasunkanmi Lukman Olawale walecomuk[A]yahoo.co.uk" wrote: > > Hello, > I am using G09W (V. D.01) with input from Gaussview 5.0. These programs > have been working perfectly until two day ago when the Gaussview would > bring up an error message at start-up: "Will not be able to execute > Gaussian using the following command-line: .. GXXW-run-inp= .. INFILE-out= > .. OUTFILE Reason: Can't locate an executable file path for: .. GXXXW > Tried .. GXXXW=G09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe. > > Now it is not possible to initiate Gaussian 09W calculations from > GaussView Window again because the "submit" button is no longer active. > More so, .chk files obtained from previous calculations would not open: > error: "Can't find Gaussian formchk utility" > > I presumed someone out there might have experienced this problem and > resolved it before. Kindly share your experience with me in order to > normalize this urgly situation. > > Thank you in anticipation. > > Lukman > walecomuk .. yahoo.co.uk > --089e01229facba47af04f6c5a3da Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Reinstall both programs gaussian first

On Apr 11, 2014 2:12 PM, "Olasunkanmi Lukma= n Olawale walecomuk[A]yahoo.co.uk" = <owner-chemistry_+_ccl.net&= gt; wrote:

Hello,
I am using G09W= (V. D.01) with input from Gaussview 5.0. These programs have been working = perfectly until two day ago when the Gaussview would bring up an error mess= age at start-up: "Will not be able to execute Gaussian us= ing=20 the following command-line: .. GXXW-run-inp=3D .. INFILE-out=3D .. OUTFILE= =A0 =A0 =A0=20 Reason: Can't locate an executable file path for: .. GXXXW Tried=20 .. GXXXW=3DG09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe.

Now it is not possible to initi= ate Gaussian 09W calculations from GaussView Window again because the "submit" button is no longer active. More so, .chk files obtained from previous calculations = would not open: error: "Can't find Gaussian formchk utility"<= /span>

I presumed someone out there mig= ht have experienced this problem and resolved it before. Kindly share your = experience with me in order to normalize this urgly situation.

Thank you in anticipation.
=A0
Lukman <= br>walecomuk .. yahoo.co.uk
--089e01229facba47af04f6c5a3da-- From owner-chemistry@ccl.net Fri Apr 11 17:43:00 2014 From: "oluwakemi whenu oluwakemi.whenu]![gmail.com" To: CCL Subject: CCL:G: Gaussview/G09W interface Message-Id: <-49912-140411140828-25363-nqkkuvMI1L6HN5S86lO+2Q[]server.ccl.net> X-Original-From: oluwakemi whenu Content-Type: multipart/alternative; boundary=001a11c1e9142a535a04f6c83844 Date: Fri, 11 Apr 2014 19:08:22 +0100 MIME-Version: 1.0 Sent to CCL by: oluwakemi whenu [oluwakemi.whenu{:}gmail.com] --001a11c1e9142a535a04f6c83844 Content-Type: text/plain; charset=ISO-8859-1 That's what I thought too. If gaussview can't find, your best bet is to reinstall it or search for the links one at a time. That might take a while depending on where it is On Apr 11, 2014 5:43 PM, "Victor Rosas Garcia rosas.victor|-|gmail.com" < owner-chemistry a ccl.net> wrote: > My guess is that someone, perhaps accidentally, has deleted or moved the > Gaussian executable. Thus GaussView is no longer able to find it. > > Hope this helps > > Victor > > > 2014-04-11 4:32 GMT-05:00 Olasunkanmi Lukman Olawale walecomuk[A] > yahoo.co.uk : > >> >> Hello, >> I am using G09W (V. D.01) with input from Gaussview 5.0. These programs >> have been working perfectly until two day ago when the Gaussview would >> bring up an error message at start-up: "Will not be able to execute >> Gaussian using the following command-line: .. GXXW-run-inp= .. INFILE-out= >> .. OUTFILE Reason: Can't locate an executable file path for: .. GXXXW >> Tried .. GXXXW=G09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe. >> >> Now it is not possible to initiate Gaussian 09W calculations from >> GaussView Window again because the "submit" button is no longer active. >> More so, .chk files obtained from previous calculations would not open: >> error: "Can't find Gaussian formchk utility" >> >> I presumed someone out there might have experienced this problem and >> resolved it before. Kindly share your experience with me in order to >> normalize this urgly situation. >> >> Thank you in anticipation. >> >> Lukman >> walecomuk .. yahoo.co.uk >> > > --001a11c1e9142a535a04f6c83844 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

That's what I thought too. If gaussview can't find, = your best bet is to reinstall it or search for the links one at a time. Tha= t might take a while depending on where it is

On Apr 11, 2014 5:43 PM, "Victor Rosas Garc= ia rosas.victor|-|gmail.com" <owner-chemistry a ccl.net> wrot= e:
My guess is that someo= ne, perhaps accidentally, has deleted or moved the Gaussian executable. Thu= s GaussView is no longer able to find it.

Hope this helps

Victor


2014-04-11 4:32 GMT-05:00 Olasunkanmi Lu= kman Olawale walecomuk[A]y= ahoo.co.uk <owner-chemistry,ccl.net>:

Hello,
I am using G09W= (V. D.01) with input from Gaussview 5.0. These programs have been working = perfectly until two day ago when the Gaussview would bring up an error mess= age at start-up: "Will not be able to execute Gaussian us= ing=20 the following command-line: .. GXXW-run-inp=3D .. INFILE-out=3D .. OUTFILE= =A0 =A0 =A0=20 Reason: Can't locate an executable file path for: .. GXXXW Tried=20 .. GXXXW=3DG09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe.

Now it is not possible to initi= ate Gaussian 09W calculations from GaussView Window again because the "submit" button is no longer active. More so, .chk files obtained from previous calculations = would not open: error: "Can't find Gaussian formchk utility"<= /span>

I presumed someone out there mig= ht have experienced this problem and resolved it before. Kindly share your = experience with me in order to normalize this urgly situation.

Thank you in anticipation.
=A0
Lukman <= br>walecomuk .. yahoo.co.uk

--001a11c1e9142a535a04f6c83844--


2014-04-11 4:32 GMT-05:00 Olasunkanmi Lu= kman Olawale walecomuk[A]yahoo.co.uk <owner-chemistry]|[ccl.net>:

Hello,
I am using G09W= (V. D.01) with input from Gaussview 5.0. These programs have been working = perfectly until two day ago when the Gaussview would bring up an error mess= age at start-up: "Will not be able to execute Gaussian us= ing=20 the following command-line: .. GXXW-run-inp=3D .. INFILE-out=3D .. OUTFILE= =A0 =A0 =A0=20 Reason: Can't locate an executable file path for: .. GXXXW Tried=20 .. GXXXW=3DG09W.exe, g09w.exe, g03w.exe, gdrw.exe, g98w.exe, g94w.exe.

Now it is not possible to initi= ate Gaussian 09W calculations from GaussView Window again because the "submit" button is no longer active. More so, .chk files obtained from previous calculations = would not open: error: "Can't find Gaussian formchk utility"<= /span>

I presumed someone out there mig= ht have experienced this problem and resolved it before. Kindly share your = experience with me in order to normalize this urgly situation.

Thank you in anticipation.
=A0
Lukman <= br>w= alecomuk .. yahoo.co.uk