From owner-chemistry@ccl.net Tue Jan 31 07:44:00 2012 From: "Vera Cathrine vera.cathrine{}yahoo.com" To: CCL Subject: CCL:G: CASSCF error in G03 Message-Id: <-46211-120131074230-30918-x/f/xG06zsHhhINLG9EALg . server.ccl.net> X-Original-From: "Vera Cathrine" Date: Tue, 31 Jan 2012 07:42:29 -0500 Sent to CCL by: "Vera Cathrine" [vera.cathrine*_*yahoo.com] Hello Everybody, I like to carry out a CASSCF caclns using G03 and I keep getting an annoying error in l401 as follows: Initial guess read from the checkpoint file: input.chk Guess basis will be translated and rotated to current coordinates. Unexpected end-of-file while reading orbital switches. Error termination via Lnk1e in /usr/local/gaussian/g03/l401.exe at Tue Jan 31 10:40:14 2012. I read the initial orbitals from a previous CAS calculation using following route section: #p cas(12,12)/3-21g geom=connectivity pop=full nosym guess=(read,alter) and I just alter two orbitals as 44 43 I have already done this withou any problem. First I thought that some things is wrong with my chk file. However, I cant fix it now by rerunning or changing the altered orbitals. Does any body know how can I solve this error? Thanks in advance, Vera From owner-chemistry@ccl.net Tue Jan 31 08:18:00 2012 From: "ili jordak ilijordak-$-yahoo.fr" To: CCL Subject: CCL:G: How to calculate Enthalpy value from Gaussian out put files Message-Id: <-46212-120131064754-2158-roagpShDETIAiQj90KqGCQ|*|server.ccl.net> X-Original-From: "ili jordak" Date: Tue, 31 Jan 2012 06:47:53 -0500 Sent to CCL by: "ili jordak" [ilijordak-,-yahoo.fr] Dear collegues I am wondering How to calculate Enthalpy value from Gaussian out put files and suggest me the desired key word in order to calculate these value from Gaussian job? During optimization i got the following output: Zero-point correction= 0.005319 (Hartree/Particle) Thermal correction to Energy= 0.014260 Thermal correction to Enthalpy= 0.015204 Thermal correction to Gibbs Free Energy= -0.030616 Sum of electronic and zero-point Energies= -1454.658469 Sum of electronic and thermal Energies= -1454.649528 Sum of electronic and thermal Enthalpies= -1454.648584 Sum of electronic and thermal Free Energies= -1454.694404 My question Is the value -1454.648584 as the proper value of the enthalpy? Thanks a lot beforehand for any help/suggestion. From owner-chemistry@ccl.net Tue Jan 31 10:12:00 2012 From: "dipankar roy theodip\a/gmail.com" To: CCL Subject: CCL:G: How to calculate Enthalpy value from Gaussian out put files Message-Id: <-46213-120131100924-984-2EDJULzJLg2FBYOH1oJFpA]|[server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=000e0ce03a16ca23f604b7d45827 Date: Tue, 31 Jan 2012 10:09:17 -0500 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip:gmail.com] --000e0ce03a16ca23f604b7d45827 Content-Type: text/plain; charset=ISO-8859-1 Hi, Please check discussion in gaussian website at the following link: http://www.gaussian.com/g_whitepap/thermo/thermo.pdf best, Dipankar Roy ----------------------------------- Dr. Dipankar Roy Research Associate Hunter College (CUNY) 695 Park Avenue New York, USA NY-10065 ----------------------------------- On Tue, Jan 31, 2012 at 6:47 AM, ili jordak ilijordak-$-yahoo.fr wrote: > > Sent to CCL by: "ili jordak" [ilijordak-,-yahoo.fr] > Dear collegues I am wondering How to calculate Enthalpy value from > Gaussian out put files > and suggest me the desired key word in order to calculate these value from > Gaussian job? > > During optimization i got the following output: > > Zero-point correction= 0.005319 > (Hartree/Particle) > Thermal correction to Energy= 0.014260 > Thermal correction to Enthalpy= 0.015204 > Thermal correction to Gibbs Free Energy= -0.030616 > Sum of electronic and zero-point Energies= -1454.658469 > Sum of electronic and thermal Energies= -1454.649528 > Sum of electronic and thermal Enthalpies= -1454.648584 > Sum of electronic and thermal Free Energies= -1454.694404 > > My question Is the value -1454.648584 as the proper value of the enthalpy? > > > Thanks a lot beforehand for any help/suggestion.> > > -- --000e0ce03a16ca23f604b7d45827 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
Please check discussion in gaussian website at the follo= wing link:=A0
http://www.gaussian.com/g_whitepap/thermo/thermo.pdf

be= st,
Dipankar Roy

-----------------------------------Dr. Dipankar Roy
Research Associate
Hunter College (= CUNY)
695 Park Avenue
New York, USA
NY-10065<= /div>
-----------------------------------


On Tue, Jan 31, 2012 at 6:47 AM, = ili jordak ilijordak-$-yahoo.fr <owner-chemistry .. ccl.net> wrote:

Sent to CCL by: "ili =A0jordak" [ilijordak-,-yahoo.fr]
Dear collegues I am wondering How to calculate Enthalpy value from Gaussian= out put files
and suggest me the desired key word in order to calculate these value from = Gaussian job?

During optimization i got the following output:

Zero-point correction=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 0.005319 (Hartree/Particle)
=A0Thermal correction to Energy=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00= .014260
=A0Thermal correction to Enthalpy=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0= 15204
=A0Thermal correction to Gibbs Free Energy=3D =A0 =A0 =A0 =A0-0.030616
=A0Sum of electronic and zero-point Energies=3D =A0 =A0 =A0 =A0 =A0-1454.65= 8469
=A0Sum of electronic and thermal Energies=3D =A0 =A0 =A0 =A0 =A0 =A0 -1454.= 649528
=A0Sum of electronic and thermal Enthalpies=3D =A0 =A0 =A0 =A0 =A0 -1454.64= 8584
=A0Sum of electronic and thermal Free Energies=3D =A0 =A0 =A0 =A0-1454.6944= 04

My question Is the value -1454.648584 as the proper value of the enthalpy?<= br>

Thanks a lot beforehand for any help/suggestion.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY .. ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST .. ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--

--000e0ce03a16ca23f604b7d45827-- From owner-chemistry@ccl.net Tue Jan 31 10:46:00 2012 From: "Jean Jules FIFEN julesfifen---gmail.com" To: CCL Subject: CCL:G: How to calculate Enthalpy value from Gaussian out put files Message-Id: <-46214-120131103338-22946-2QFhz+3ZgLBP0cNYO8wrIA^^server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=20cf303f699484cf1b04b7d4af38 Date: Tue, 31 Jan 2012 16:33:32 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen++gmail.com] --20cf303f699484cf1b04b7d4af38 Content-Type: text/plain; charset=ISO-8859-1 Yes, It is the right answer. However, you might add the Zero-point correction to make it more sense accounting the Heisenberg principle. Thus, for the corrected enthalpy, you would have: -1454.648584 + 0.005319 = -1454.643265. Best regards, On 31 January 2012 12:47, ili jordak ilijordak-$-yahoo.fr < owner-chemistry[*]ccl.net> wrote: > > Sent to CCL by: "ili jordak" [ilijordak-,-yahoo.fr] > Dear collegues I am wondering How to calculate Enthalpy value from > Gaussian out put files > and suggest me the desired key word in order to calculate these value from > Gaussian job? > > During optimization i got the following output: > > Zero-point correction= 0.005319 > (Hartree/Particle) > Thermal correction to Energy= 0.014260 > Thermal correction to Enthalpy= 0.015204 > Thermal correction to Gibbs Free Energy= -0.030616 > Sum of electronic and zero-point Energies= -1454.658469 > Sum of electronic and thermal Energies= -1454.649528 > Sum of electronic and thermal Enthalpies= -1454.648584 > Sum of electronic and thermal Free Energies= -1454.694404 > > My question Is the value -1454.648584 as the proper value of the enthalpy? > > > Thanks a lot beforehand for any help/suggestion.> > > -- Jules. --20cf303f699484cf1b04b7d4af38 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Yes, It is the right answer. However, you might add the Ze= ro-point correction to make it more sense accounting the Heisenberg princip= le. Thus, for the corrected enthalpy, you would have: -1454.648584 + 0.0053= 19 =3D -1454.643265.

Best regards,

On 31 January 2012 12:4= 7, ili jordak ilijordak-$-yahoo.fr <owner-chemistry[*]cc= l.net> wrote:

Sent to CCL by: "ili =A0jordak" [ilijordak-,-yahoo.fr]
Dear collegues I am wondering How to calculate Enthalpy value from Gaussian= out put files
and suggest me the desired key word in order to calculate these value from = Gaussian job?

During optimization i got the following output:

Zero-point correction=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 0.005319 (Hartree/Particle)
=A0Thermal correction to Energy=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00= .014260
=A0Thermal correction to Enthalpy=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0= 15204
=A0Thermal correction to Gibbs Free Energy=3D =A0 =A0 =A0 =A0-0.030616
=A0Sum of electronic and zero-point Energies=3D =A0 =A0 =A0 =A0 =A0-1454.65= 8469
=A0Sum of electronic and thermal Energies=3D =A0 =A0 =A0 =A0 =A0 =A0 -1454.= 649528
=A0Sum of electronic and thermal Enthalpies=3D =A0 =A0 =A0 =A0 =A0 -1454.64= 8584
=A0Sum of electronic and thermal Free Energies=3D =A0 =A0 =A0 =A0-1454.6944= 04

My question Is the value -1454.648584 as the proper value of the enthalpy?<= br>

Thanks a lot beforehand for any help/suggestion.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY[*]ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST[*]ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Jules.
=
--20cf303f699484cf1b04b7d4af38-- From owner-chemistry@ccl.net Tue Jan 31 11:21:00 2012 From: "Jason D Acchioli jdacchio---gmail.com" To: CCL Subject: CCL:G: Unusual imaginary frequencies in ORCA Message-Id: <-46215-120131104313-32598-QuucGjpsdrSAvLAgUrwOrg|-|server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 31 Jan 2012 09:42:57 -0600 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: "Jason D'Acchioli" [jdacchio _ gmail.com] Hi everyone, ORCA 2.9 seems to have done the trick! I only have one imaginary (low energy, too!) frequency. The odd thing is, I haven't changed the input file that I was using with 2.8. So what's changed in terms of frequency calculations from 2.8 to 2.9? Jason On Jan 30, 2012, at 11:19 AM, Jim Kress ccl_nospam[A]kressworks.com wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam*_*kressworks.com] > Did you try v 2.9? > > Jim > >> -----Original Message----- >> From: owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net >> [mailto:owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net] On Behalf >> Of Jason D Acchioli jdacchio%x%gmail.com >> Sent: Sunday, January 29, 2012 3:21 PM >> To: Kress, Jim >> Subject: CCL:G: Unusual imaginary frequencies in ORCA >> >> >> Sent to CCL by: "Jason D'Acchioli" [jdacchio^^^gmail.com] Rudolf, >> >> Thanks for the suggestion. We're still trying to figure this one > out. >> Dmytro Bykov from the ORCA team is assisting, since this could also be an >> mpi problem. I won't know for sure, since the jobs with %scf convcheckmode >> 0 are still queuing on a remote server. My local calculations are the ones > I'm >> trying to get to work. >> >> Jason >> >> On Jan 26, 2012, at 11:21 AM, Rudolf Herrmann >> rudolf.herrmann*|*physik.uni-augsburg.de wrote: >> >>> >>> Sent to CCL by: "Rudolf Herrmann" >>> [rudolf.herrmann/./physik.uni-augsburg.de] >>> Hello Jason, >>> >>>> >>>> I'm having fits over the results of vibrational analyses of some >>>> organometallic species in ORCA 2.8. I've been running calcs on >>>> eta5-coordinated cyclopentadienyl and indenyl species, and keep >>>> coming >>> up >>>> with 12 imaginary vibrational modes. I've used Grid6 and Grid7, both >>> with VeryTightSCF, but I keep getting the same results. It is >>> interesting >>>> to note that in the ORCA output, I get the message: >>>> >>>> The first frequency considered to be a vibration is 20 The total >>>> number of vibrations considered is 31 >>>> >>>> Frequency number 20 is the first real frequency in the file. So do I >>>> ignore the imaginary vibrational frequencies? >>>> >>>> As an aside, I don't get the same vibrational results using >>>> Gaussian09 >>> or >>>> Gamess (Guassian calculates frequencies analytically, and Gamess >>>> using >>> semi-numerical methods). Please help! I'd like to be able to use ORCA >>> for >>>> these calcs, but I'm not sure why I keep getting imaginary modes! >>>> >>>> Jason >>>> >>> >>> I recently had a similar problem (due to diffuse basis functions) >>> which I reported to the ORCA list. Christoph Riplinger from the ORCA >>> team noted that I did not have good SCF convergence (Energy was >>> converted but not >>> DP-MAX) which created the awkward frequency results. This could also >>> be your case. Maybe you can get better convergence by enforcing >>> convergence of all criteria with >>> >>> %scf convcheckmode 0 >>> maxiter 1000 >>> end >>> >>> Hope this helps, >>> >>> R. Herrmann. >>> >>> -- >>> Dr. Rudolf Herrmann >>> Institut für Physik >>> Universität Augsburg >>> >>>> PS The input file is: >>>> >>>> #Geometry optimization of eta-5 cp Fe complex; ! PAL8 RKS B3LYP/G >>>> ECP{SDD=Fe, SD(10,MDF)} def2-SVP VeryTightSCF Grid6 >>> moread NoFinalGrid >>>> >>>> %moinp "eta5_cp_fe_cat.inp_374.rat1.uwsp.gbw" >>>> >>>> !NumFreq >>>> >>>> %freq CentralDiff true end >>>> >>>> *xyz 1 1 >>>> C 0.971689 0.719105 1.589637 >>>> C 0.977762 -0.702168 1.606407 >>>> C -0.400171 1.150321 1.594023 >>>> C -1.221910 -0.005615 1.599239 >>>> C -0.374426 -1.161652 1.578488 >>>> H -0.749285 2.182860 1.606905 >>>> H -2.312277 -0.012064 1.604646 >>>> H -0.701906 -2.200605 1.595688 >>>> C -1.475017 -0.471787 -1.147495 >>>> C 0.341691 1.519012 -1.134741 >>>> C 1.139269 -1.047892 -1.139251 >>>> O -2.398822 -0.777188 -1.727932 >>>> O 0.566217 2.472894 -1.703417 >>>> O 1.854371 -1.711141 -1.715752 >>>> H 1.866252 -1.334418 1.615166 >>>> H 1.849699 1.364293 1.609103 >>>> Fe -0.002414 0.002238 -0.169933 >>>> * >>>> >>>> >>>> ******************************************* >>>> Jason D'Acchioli >>>> Assistant Professor of Chemistry >>>> University of Wisconsin-Stevens Point >>>> 2001 Fourth Avenue >>>> Stevens Point, WI 54481 >>>> http://chemdac.uwsp.edu> >>> >> >> ******************************************* >> Jason D'Acchioli >> Assistant Professor of Chemistry >> University of Wisconsin-Stevens Point >> 2001 Fourth Avenue >> Stevens Point, WI 54481 >> http://chemdac.uwsp.edu> > ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu From owner-chemistry@ccl.net Tue Jan 31 15:05:00 2012 From: "Johannes Poms poms{:}student.tugraz.at" To: CCL Subject: CCL:G: CASSCF error in G03 Message-Id: <-46216-120131150227-7689-aUHecUVBCKmAcWPfI1SXkg_-_server.ccl.net> X-Original-From: Johannes Poms Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 31 Jan 2012 21:02:19 +0100 MIME-Version: 1.0 Sent to CCL by: Johannes Poms [poms:student.tugraz.at] > Sent to CCL by: "Vera Cathrine" [vera.cathrine*_*yahoo.com] > > I read the initial orbitals from a previous CAS calculation using following route section: > > #p cas(12,12)/3-21g geom=connectivity pop=full nosym guess=(read,alter) Use also guess=(save) in your previous run to include basis set information however this is not your actual problem > > and I just alter two orbitals as > 44 43 You have just switched alpha orbitals, there are still beta orbitals. So insert blank line for beta orbitals, or the number of the beta orbital you want to switch. Sometimes Gaussian also needs extra blank lines before the end of file. JP