From owner-chemistry@ccl.net Tue Mar 14 10:16:00 2017 From: "Tobias Schwabe schwabe ~~ zbh.uni-hamburg.de" To: CCL Subject: CCL:G: anharmonic frequency calc. in Gaussian Message-Id: <-52689-170313134128-5875-R1yPV7NhTo/gBxfH7Q1ALg[#]server.ccl.net> X-Original-From: Tobias Schwabe Content-Type: multipart/mixed; boundary="------------BA02169C302282296FB32339" Date: Mon, 13 Mar 2017 18:41:14 +0100 MIME-Version: 1.0 Sent to CCL by: Tobias Schwabe [schwabe{=}zbh.uni-hamburg.de] This is a multi-part message in MIME format. --------------BA02169C302282296FB32339 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Dear Markus The following is blind guessing as I cannot check this for myself at the moment but maybe this could be related to your problem. As far as I know, the option freq=anharm runs correctly only when an analytical second derivative is available for your energy model. Do you know whether this is the case for wB97XD (in you Gaussian version)? Long-range corrected functionals as well as the dispersion correction might be problematic here. If for example the latter is just ignored for the anharmonic correction this would very well explain your observation. Regards, Tobias --------------BA02169C302282296FB32339 Content-Type: text/x-vcard; charset=utf-8; name="schwabe.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="schwabe.vcf" begin:vcard fn:Tobias Schwabe n:Schwabe;Tobias org:University of Hamburg;Center for Bioinformatics adr;quoted-printable;dom:;;Bundesstra=C3=9Fe 43;Hamburg;;20146 email;internet:schwabe{=}zbh.uni-hamburg.de title:Juniorprofessor tel;work:+49 40 42838 7333 url:http://www.zbh.uni-hamburg.de/mitarbeiter/schwabe.html version:2.1 end:vcard --------------BA02169C302282296FB32339-- From owner-chemistry@ccl.net Tue Mar 14 10:51:00 2017 From: "Frank Neese Frank.Neese_+_cec.mpg.de" To: CCL Subject: CCL: ORCA 4.0 has just been released Message-Id: <-52690-170314094425-31287-sSf71vWAguoQUUQXXAHEzw-.-server.ccl.net> X-Original-From: "Frank Neese" Date: Tue, 14 Mar 2017 09:44:23 -0400 Sent to CCL by: "Frank Neese" [Frank.Neese###cec.mpg.de] Dear CCLers On behalf of the ORCA development team, I have the pleasure to inform you that today we have released ORCA 4.0. You can download it from the Website of the Max Planck Institute for Chemical Energy Conversion under: https://orcaforum.cec.mpg.de following the usual procedure. ORCA 4.0 is a major improvement over the last public release (ORCA 3.0.3) that happened in 2014. In the meantime, we have worked on ORCA very extensively. The result is a long list of new methods and features that I will summarize below. However, a lot of work has been done under the hood. The visible outcome of these improvements is: a) improved performance and b) a slightly different naming convention for basis sets. The latter was necessary in order to streamline the handling of basis sets in ORCA, which, admittedly, has been somewhat confusing in the past. ORCA has come a very long way in the past years and according to some statistical research by now is among the top five most used quantum chemistry packages worldwide. Our user community has grown to more than 12000 registered individual users but the real number must be higher, due to ORCAs presence in many research groups and supercomputer centers world-wide. By now, there has been so much interest from major industry in ORCA, that we finally founded a company that will distribute ORCA to commercial users. The company will be operative in the next few weeks and will make a separate announcement with instructions for interested parties. Let me emphasize again: ORCA is free for academic users and will remain so. The company will give access to commercial users which, so far, had no access to ORCA whatsoever. There are many legal aspects touched by such an operation and this necessitated that we create a new end-users-license agreement (EULA) that has to be signed by the academic users. A big word of thanks goes to our collaborators around the world which have greatly helped making ORCA better! We have thoroughly enjoyed to collaborate with these wonderful scientists and we greatly appreciate the insights we have gotten from them. We specifically mention Ed Valeev, Stefan Grimme and his team, Marcel Nooijen as well as Jiri Pittner and Ondrej Demel among many others. The incorporation of COSMO into the academic version of ORCA is presently re-negotiated. For the time being, COSMO is no longer a part of ORCA and the interface to otool_cosmo has been disabled in ORCA 4.0. Equivalent functionality is offered by CPCM model in ORCA and typically the results are very similar. We have put our hearts into creating ORCA 4.0 and we very much hope that the ORCA community will receive it as well as earlier versions and will keep growing. We are definitely committed to giving you the best possible software to solve your chemical problems! We are not asking any money or donation or anything in return for giving you ORCA. If you like it and use it and write scientific papers that report the results of such calculations, the only thing we ask you is to: P-L-E-A-S-E Cite our original research papers and NOT just the overview article that describes ORCA in broad terms. Your citations give us the necessary academic reputation that we need in order to be able to secure the resources that are required to build ORCA. So, please take this seriously. It is a small token of appreciation that we ask, not more, not less. With that I very much hope that you will enjoy using ORCA 4.0 as much as we have enjoyed creating it! As it is inevitable that (hopefully only small) bugs will surface, we plan another release before the end of the year that will contain all the things that did not make it in this release and the bugfixes that have happened until then. Enjoy the wonderful art and science of quantum chemistry! Frank Neese on behalf of the ORCA development team New Methods in ORCA 4.0 - Linear scaling DLPNO-MP2 (RHF and UHF) - Linear scaling DLPNO-MP2-F12 (RHF) - Linear scaling DLPNO-CCSD(T) (the 2013 implementation is still available) - Linear scaling DLPNO-CCSD(T) local energy decomposition scheme - Linear scaling DLPNO-CCSD closed shell density - Linear scaling DLPNO-CCSD(T) open shell. New restricted open-shell formulation - Linear scaling cluster in molecule (CIM): MP2, CCSD(T), DLPNO-CCSD(T) - Linear scaling LNO-CIM-CCSD similar to Kallay - Linear scaling DLPNO-NEVPT2 - Linear-scaling DLPNO-NEVPT-F12 - Non-linear scaling LPNO-CCSD-F12 (DLPNO-CCSD-F12 pending) - Non-linear scaling Mukherjee Mk-LPNO-MRCCSD(T) - Powerful iterative configuration expansion (ICE-CI) approximation to Full-CI - ICE-CI for large active space CASSCF calculations - A partial PNO-EOM-CCSD method for excited states - A partial PNO-STEOM-CCSD method for excited states - Fully internally contracted MRCI (FIC-MRCI) - Full TD-DFT energies and gradient for hybrid functionals - Super-fast approximate TD-DFT: sTDA/sTDDFT of Grimme and co-workers - PBEh-3c method of Grimme and co-workers SCF, Gradient, Hessian - Large performance improvements (up to factor of four) for calculations with four center integrals (energy and gradient) - Improved performance with RI-J with conventionally stored integrals - Gradient for range separated hybrids - Gradient for range double hybrid functionals with meta GGAs - Gradient for range double hybrid functionals with range separated functionals - Gradient for RI-JK - Frequencies for range separated functionals - Stability analysis and automatic search for broken symmetry states - Local spin analysis - PBEh-3c method - Fractional occupation number analysis (FOD) for detection of MR character MDCI coupled cluster module - All improvements for DLPNO methods as listed under New Methods - Closed shell EOM-CCSD energies - Closed shell STEOM-CCSD energies - Automatic closed shell STEOM-CCSD active space selection - EOM-CCSD(2) and STEOM-CCSD(2) approximations - EOM-CCSD transition moments - EOM-IP for ionized states - EOM/STEOM-CCSD core level excited states - ADC(2) and CC(2) methods (initial implementation) - IP-EOM-CCSD and EA-EOM-CCSD - COSX for EOM-CCSD and STEOM-CCSD - Improved automatic frozen core handling - Core-correlation in automatic basis set extrapolation New automatic code generated AUTOCI module - RHF CISD - RHF CCSD - UHF CISD - UHF CCSD - ROHF CISD - ROHF CCSD - FIC-MRCI and FIC-CEPA/0 CASSCF, NEVPT2 and MRCI - Detailed tutorial showing CASSCF/NEVPT2 usage - Improved convergence in CASSCF - Partially contracted NEVPT2 - Linear scaling NEVPT2 - Automatic implementation of ab initio ligand-field theory in CASSCF - ICE-CI for large active space CASSCF calculations - Active space constraints and external orbital manipulations in CASSCF - MREOM-CCSD (also with SOC) - Local spin analysis for CASSCF - Accelerated CI (ACCCI) for more efficient CI step in CASSCF - Fragment decomposition of the spin-spin interaction - Cumulant approximation for NEVPT2 - New and improved DMRG interface - ACCCI as CIStep for FIC and DLPNO-NEVPT2 - Determinant based analysis of CASCI states and printing of the same - Explicitly correlated RI-FIC-NEVPT2 (NEVPT2-F12) TD-DFT and ROCIS - Full TD-DFT for hybrid functionals - Gradient for full TD-DFT with hybrid functionals - TD-DFT/TDA gradient with range separated functionals - ROCIS magnetic properties (hyperfine, g-tensor, ZFS tensor, MCD) - ROCIS-RIXS spectra - PNO-ROCIS for spectacular performance improvements - Super-fast approximate TD-DFT: sTDA/sTDDFT - Natural transition orbitals in TD-DFT and ROCIS Miscellaneous - GIAO implementation for NMR chemical shifts. Various aproximations (RIJOCOSX, RIJK, ) - New Handling of basis set names. Now fully consistent with TurboMole def2-defaults (including ECPs) SARC basis sets separately available - New reading of basis sets and ECPs together. - New input handling for ANO basis sets - New correlation consistent basis sets added - New SARC basis sets for the lanthanides; good for correlated calculations - New ANO-RCC basis sets added - Improved frozen core handling in correlation calculations. - Improved automatic auxiliary basis set generation - Corrections for low-frequency modes in thermochemistry - New and improved NBO interface - CPCM and improved SMD solvent models - Intrinsic atomic orbital (IAO) and bond orbital implementation - Improved performance in Boys localization - Updated and improved mapspc program - Atomic Mean Field (AMFI) spin-orbit coupling operators - EPRNMR works with range separated hybrid functionals - New molecular dynamics module by Martin Brehm (author of the TRAVIS visualizer); From owner-chemistry@ccl.net Tue Mar 14 14:54:01 2017 From: "Nicolas Domancich syn811**hotmail.com" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52691-170314135817-2139-UtlwY9E0v0thflnPYwwHgA]*[server.ccl.net> X-Original-From: "Nicolas Domancich" Date: Tue, 14 Mar 2017 13:58:16 -0400 Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com] Hello everyone. I'm having the following issue with HI: There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. There are 27 occupied orbitals but only 13 basis functions! Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24 2017. Here is the input file that Im using: %nproc=4 %chk=HI %mem=1400MB # B3LYP/gen opt=z-matrix SCF(conver=8) gfinput H I 0 1 H 0 x1 y1 z1 I 0 x2 y2 z2 Variables: x1 0.0 y1 0.0 z1 0.0 x2 0.0 y2 0.0 z2 1.6 H 0 6-31G** **** I 0 lanl2dz **** What do you think is happening? Thanks for the help. Nicolas From owner-chemistry@ccl.net Tue Mar 14 16:56:00 2017 From: "Peterson, Kirk kipeters__wsu.edu" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52692-170314163421-4741-JeQDmcsPr4pDVI/ra9PCRQ~!~server.ccl.net> X-Original-From: "Peterson, Kirk" Content-ID: <3FA9BDA8A48F3148B84B21F835279E40~!~ad.wsu.edu> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 14 Mar 2017 20:34:07 +0000 MIME-Version: 1.0 Sent to CCL by: "Peterson, Kirk" [kipeters]![wsu.edu] Hi Nicolas, I believe you need to specify the ECP for Iodine. best, -Kirk > On Mar 14, 2017, at 10:58 AM, Nicolas Domancich syn811**hotmail.com wrote: > > > Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com] > Hello everyone. > > I'm having the following issue with HI: > > > There are 7 symmetry adapted basis functions of A1 symmetry. > There are 0 symmetry adapted basis functions of A2 symmetry. > There are 3 symmetry adapted basis functions of B1 symmetry. > There are 3 symmetry adapted basis functions of B2 symmetry. > Integral buffers will be 262144 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > There are 27 occupied orbitals but only 13 basis functions! > Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24 > 2017. > > > Here is the input file that Im using: > > > %nproc=4 > %chk=HI > %mem=1400MB > # B3LYP/gen opt=z-matrix SCF(conver=8) gfinput > > H I > > 0 1 > H 0 x1 y1 z1 > I 0 x2 y2 z2 > Variables: > x1 0.0 > y1 0.0 > z1 0.0 > x2 0.0 > y2 0.0 > z2 1.6 > > H 0 > 6-31G** > **** > I 0 > lanl2dz > **** > > > What do you think is happening? Thanks for the help. > Nicolas> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_cgi-2Dbin_ccl_send-5Fccl-5Fmessage&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=Jlxpz1qK4hlDqBNFzQOK13_4ORPgkIzpBUfVhzuo12g&e=> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_cgi-2Dbin_ccl_send-5Fccl-5Fmessage&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=Jlxpz1qK4hlDqBNFzQOK13_4ORPgkIzpBUfVhzuo12g&e=> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_chemistry_sub-5Funsub.shtml&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=1o7irsBSJCWeV0FoiF54ls1TBYKiJHlhttq4ZsoiMbM&e= > > Before posting, check wait time at: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=ByxFvlYsB1m62Z-tq2doP_3qzU7AB8ibjRqpNbugSeA&e= > > Job: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_jobs&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=eJ1NamUbYUS0YXJrOhVojDf60M33ffdhwpnEpH7eUuQ&e= > Conferences: https://urldefense.proofpoint.com/v2/url?u=http-3A__server.ccl.net_chemistry_announcements_conferences_&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=0CP10zatJXKw2mfI9qX4n552iglNpAlEIpQFWTP_WoA&e= > > Search Messages: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_chemistry_searchccl_index.shtml&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=B9ushZyZfegUjt2sV2dJQNKIV6dUQEKSkrUql3ptLOc&e=> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_spammers.txt&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=HOEwB26QbYDYfilTmxfp_Ak__eIRUE8-pQgAok3psOE&e= > > RTFI: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_chemistry_aboutccl_instructions_&d=DwIBAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=XlWCkM5pQ7e4A_DtgLcSS0jdxLy20Es7uoF6bge6Eyg&s=6k95cT2edJKsxN0hBt7wiHNQaJAlZupt0TKYusea-Is&e= > > From owner-chemistry@ccl.net Tue Mar 14 17:39:01 2017 From: "Mariusz Radon mariusz.radon%gmail.com" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52693-170314173349-21716-OjX3q0MdmCA5hyvQBk7nPw(~)server.ccl.net> X-Original-From: Mariusz Radon Content-Type: multipart/alternative; boundary="Apple-Mail=_4156A5AE-8E5A-4DC6-ABF4-198C0A26B59A" Date: Tue, 14 Mar 2017 22:33:42 +0100 Mime-Version: 1.0 (Mac OS X Mail 9.3 \(3124\)) Sent to CCL by: Mariusz Radon [mariusz.radon{=}gmail.com] --Apple-Mail=_4156A5AE-8E5A-4DC6-ABF4-198C0A26B59A Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi Nicolas, LanL2DZ for iodine is a basis set with ECP replacing the core electrons = and treating only valence electrons explicitly. You must provide and = read this ECP into Gaussian (e.g., with Pseudo=3Dread; see = documentation).=20 With the input provided by you, Gaussian assumes that you have N =3D 53 = + 1 =3D 54 electrons for HI; hence, indeed 27 doubly-occupied orbitals, = which is indeed too many compared with the number of available basis = functions. Best regards, Mariusz Radon =20 > On 14 Mar 2017, at 18:58, Nicolas Domancich syn811**hotmail.com = wrote: >=20 >=20 > Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com] > Hello everyone. >=20 > I'm having the following issue with HI: >=20 >=20 > There are 7 symmetry adapted basis functions of A1 symmetry. > There are 0 symmetry adapted basis functions of A2 symmetry. > There are 3 symmetry adapted basis functions of B1 symmetry. > There are 3 symmetry adapted basis functions of B2 symmetry. > Integral buffers will be 262144 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > There are 27 occupied orbitals but only 13 basis functions! > Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24=20= > 2017. >=20 >=20 > Here is the input file that Im using: >=20 >=20 > %nproc=3D4 > %chk=3DHI > %mem=3D1400MB > # B3LYP/gen opt=3Dz-matrix SCF(conver=3D8) gfinput >=20 > H I >=20 > 0 1 > H 0 x1 y1 z1 > I 0 x2 y2 z2=20 > Variables: > x1 0.0 > y1 0.0 > z1 0.0 > x2 0.0 > y2 0.0 > z2 1.6 >=20 > H 0 > 6-31G** > **** > I 0 > lanl2dz > **** >=20 >=20 > What do you think is happening? Thanks for the help. > Nicolas >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --=20 Mariusz Radon, Ph.D. Faculty of Chemistry Jagiellonian University ul. Ingardena 3 30-060 Krakow, Poland e-mail: mradon-$-chemia.uj.edu.pl =20 or mariusz.radon-$-uj.edu.pl web: http://www.chemia.uj.edu.pl/~mradon = --Apple-Mail=_4156A5AE-8E5A-4DC6-ABF4-198C0A26B59A Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Hi Nicolas,

LanL2DZ for iodine is a basis set with ECP replacing the core = electrons and treating only valence electrons explicitly. You must = provide and read this ECP into Gaussian (e.g., with Pseudo=3Dread; see = documentation). 

With the input provided by you, Gaussian assumes that you = have N =3D 53 + 1 =3D 54 electrons for HI; hence, indeed 27 = doubly-occupied orbitals, which is indeed too many compared with the = number of available basis functions.

Best regards,
Mariusz Radon
 
On = 14 Mar 2017, at 18:58, Nicolas Domancich syn811**hotmail.com <owner-chemistry-$-ccl.net> wrote:


Sent to CCL by: "Nicolas  Domancich" [syn811||hotmail.com]
Hello everyone.

I'm having the = following issue with HI:


= There are     7 symmetry adapted basis functions of = A1  symmetry.
There are     0 = symmetry adapted basis functions of A2  symmetry.
= There are     3 symmetry adapted basis functions of = B1  symmetry.
There are     3 = symmetry adapted basis functions of B2  symmetry.
= Integral buffers will be    262144 words long.
Raffenetti 2 integral format.
Two-electron = integral symmetry is turned on.
There are  27 = occupied orbitals but only  13 basis functions!
= Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24 =
2017.


Here is = the input file that Im using:


%nproc=3D4
%chk=3DHI
%mem=3D1400MB<= br class=3D""># B3LYP/gen opt=3Dz-matrix SCF(conver=3D8) gfinput

H I

0 1
H 0 x1 y1 z1
I 0 x2 y2 z2
Variables:
x1 0.0
y1 0.0
z1 0.0
x2 0.0
y2 0.0
z2 1.6

H 0
6-31G**
****
I 0
lanl2dz
****


What do you think is happening? Thanks for the help.
Nicolas



-=3D This is automatically added to each message by the = mailing script =3D-
To recover the email address of the = author of the message, please change
the strange = characters on the top line to the -$- sign. You can also
look = up the X-Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY-$-ccl.net or use:
=      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST-$-ccl.net or use
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Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
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-- 
Mariusz Radon, Ph.D.
Faculty of Chemistry
Jagiellonian = University
ul. Ingardena 3
30-060 Krakow, Poland

e-mail: mradon-$-chemia.uj.edu.pl 
or mariusz.radon-$-uj.edu.pl
web: http://www.chemia.uj.edu.pl/~mradon
=

= --Apple-Mail=_4156A5AE-8E5A-4DC6-ABF4-198C0A26B59A-- From owner-chemistry@ccl.net Tue Mar 14 18:14:01 2017 From: "Cory Pye cpye[-]ap.smu.ca" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52694-170314175411-23278-p9OV9v4tbdKnryr8/Fyq1g ~ server.ccl.net> X-Original-From: Cory Pye Content-Type: text/plain; charset=US-ASCII; format=flowed Date: Tue, 14 Mar 2017 18:54:05 -0300 (ADT) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye+/-ap.smu.ca] Nicolas, You need to specify the pseudopotential as well. Right now you are specifying the pseudopotential basis set but not the pseudopotential. Hence it thinks there isn't enough basis functions. add pseudo=read to the command line and also an extra copy of the iodine pseudopotential without the **** at the end with a blank line in between. -Cory Pye On Tue, 14 Mar 2017, Nicolas Domancich syn811**hotmail.com wrote: > > Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com] > Hello everyone. > > I'm having the following issue with HI: > > > There are 7 symmetry adapted basis functions of A1 symmetry. > There are 0 symmetry adapted basis functions of A2 symmetry. > There are 3 symmetry adapted basis functions of B1 symmetry. > There are 3 symmetry adapted basis functions of B2 symmetry. > Integral buffers will be 262144 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > There are 27 occupied orbitals but only 13 basis functions! > Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24 > 2017. > > > Here is the input file that Im using: > > > %nproc=4 > %chk=HI > %mem=1400MB > # B3LYP/gen opt=z-matrix SCF(conver=8) gfinput > > H I > > 0 1 > H 0 x1 y1 z1 > I 0 x2 y2 z2 > Variables: > x1 0.0 > y1 0.0 > z1 0.0 > x2 0.0 > y2 0.0 > z2 1.6 > > H 0 > 6-31G** > **** > I 0 > lanl2dz > **** > > > What do you think is happening? Thanks for the help. > Nicolas> > -- ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye:_:crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans) From owner-chemistry@ccl.net Tue Mar 14 21:43:00 2017 From: "Norrby, Per-Ola Per-Ola.Norrby _ astrazeneca.com" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52695-170314170158-9183-v/NhoYU2a8EIXk12hwXZvA^^^server.ccl.net> X-Original-From: "Norrby, Per-Ola" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 14 Mar 2017 21:01:50 +0000 MIME-Version: 1.0 Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com] LANL2DZ is an ECP basis set, but you didn't specify the ECP part, so it's missing the core electrons. I think you can use GENECP instead of GEN, and a few extra lines for the LANL2DZ ECP. /Per-Ola Sent from my iPhone > On 14 Mar 2017, at 20:38, Nicolas Domancich syn811**hotmail.com wrote: > > > Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com] > Hello everyone. > > I'm having the following issue with HI: > > > There are 7 symmetry adapted basis functions of A1 symmetry. > There are 0 symmetry adapted basis functions of A2 symmetry. > There are 3 symmetry adapted basis functions of B1 symmetry. > There are 3 symmetry adapted basis functions of B2 symmetry. > Integral buffers will be 262144 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > There are 27 occupied orbitals but only 13 basis functions! > Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24 > 2017. > > > Here is the input file that Im using: > > > %nproc=4 > %chk=HI > %mem=1400MB > # B3LYP/gen opt=z-matrix SCF(conver=8) gfinput > > H I > > 0 1 > H 0 x1 y1 z1 > I 0 x2 y2 z2 > Variables: > x1 0.0 > y1 0.0 > z1 0.0 > x2 0.0 > y2 0.0 > z2 1.6 > > H 0 > 6-31G** > **** > I 0 > lanl2dz > **** > > > What do you think is happening? Thanks for the help. > Nicolas> https://clicktime.symantec.com/a/1/L_Fyd4lwYqCc8tesybjDyTxzKP9azogs7Gvi7aZVg1M=?d=ZZowufeQo4CZQeOUNeV1UuANzpQw9lz_COFu6zW6e0mFWyXdlZ2Ga9zqPqYmfpayogk81aCNg5lkzTWom7_G3EwR9yFCw-x7Cl1OYq4_qsWczRV7gvlNVHpt_FIXFShrAMBiaQ1qcwUKZodKzGVfF0ObjkDL0SChw6QP586TmcnraUUAELFZA5pdnMYmJE-TmT4bdeS3-u79sjyaQ8jc2O1eC547j4ECYKURt55CEudY0EDKjvrsxXXBpKpEWqI941iY_8x0GN5gzEX6G8TOS4AGoLOTBEuxJRCgLH7cSZXQPZN9g0THNgYoZ-jyTcdTUcexe9gU15bLe0vXcu5BSkNPrEgeETWpl1gaimyBNMpKpFhd78IcGA5YPM3x8eT0BMlCpKPrpAIfik1HGF0yq9JmthCLTruwyxBNvsmK8kWVh8jOgZyfFrkoPdpfK85gWJUo1z707XPOkVgnCfKqDh0%3D&u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message> 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If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful. From owner-chemistry@ccl.net Tue Mar 14 23:24:00 2017 From: "Sandhya Rai sandhyachemistry30],[gmail.com" To: CCL Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09 Message-Id: <-52696-170314231836-23080-htjth6KDOE13Obn5B+J3vg-,-server.ccl.net> X-Original-From: Sandhya Rai Content-Type: multipart/alternative; boundary=001a113f875415d354054abc6653 Date: Wed, 15 Mar 2017 08:48:10 +0530 MIME-Version: 1.0 Sent to CCL by: Sandhya Rai [sandhyachemistry30-#-gmail.com] --001a113f875415d354054abc6653 Content-Type: text/plain; charset=UTF-8 Hi, You need to say pseudo=read at the top and the input should end as: H 0 6-31G** **** I 0 lanl2dz **** I 0 lanl2dz The last line is for reading the pseudopotential. Make sure to leave two blank lines after this before saving your .com file. Cheers, Sandhya On Wed, Mar 15, 2017 at 3:24 AM, Cory Pye cpye[-]ap.smu.ca < owner-chemistry|ccl.net> wrote: > > Sent to CCL by: Cory Pye [cpye+/-ap.smu.ca] > Nicolas, > > You need to specify the pseudopotential as well. Right now you are > specifying the pseudopotential basis set but not the pseudopotential. Hence > it thinks there isn't enough basis functions. > > add pseudo=read to the command line and also an extra copy of the iodine > pseudopotential without the **** at the end with a blank line in between. > > -Cory Pye > > > > On Tue, 14 Mar 2017, Nicolas Domancich syn811**hotmail.com wrote: > > >> Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com] >> Hello everyone. >> >> I'm having the following issue with HI: >> >> >> There are 7 symmetry adapted basis functions of A1 symmetry. >> There are 0 symmetry adapted basis functions of A2 symmetry. >> There are 3 symmetry adapted basis functions of B1 symmetry. >> There are 3 symmetry adapted basis functions of B2 symmetry. >> Integral buffers will be 262144 words long. >> Raffenetti 2 integral format. >> Two-electron integral symmetry is turned on. >> There are 27 occupied orbitals but only 13 basis functions! >> Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24 >> 2017. >> >> >> Here is the input file that Im using: >> >> >> %nproc=4 >> %chk=HI >> %mem=1400MB >> # B3LYP/gen opt=z-matrix SCF(conver=8) gfinput >> >> H I >> >> 0 1 >> H 0 x1 y1 z1 >> I 0 x2 y2 z2 >> Variables: >> x1 0.0 >> y1 0.0 >> z1 0.0 >> x2 0.0 >> y2 0.0 >> z2 1.6 >> >> H 0 >> 6-31G** >> **** >> I 0 >> lanl2dz >> **** >> >> >> What do you think is happening? Thanks for the help. >> Nicolas> >> >> > -- > ************* ! Dr. Cory C. Pye > ***************** ! Associate Professor > *** ** ** ** ! Theoretical and Computational Chemistry > ** * **** ! Department of Chemistry, Saint Mary's University > ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 > ** * * ! cpye/a\crux.stmarys.ca > http://apwww.stmarys.ca/~cpye > *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 > ***************** ! > ************* ! Les Hartree-Focks (Apologies to Montreal Canadien > Fans)http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > -- Dr. Sandhya Rai Research Associate, Theoretical Science Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru, India. --001a113f875415d354054abc6653 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,

You need to= say pseudo=3Dread at the top and the input should end as:

H 0
6-31G**
****
I 0
lanl2dz
****
I 0
lanl2dz



The last line is fo= r reading the pseudopotential. Make sure to leave two blank lines after thi= s before saving your .com file.

Cheers,
Sandhya

On Wed, Mar 1= 5, 2017 at 3:24 AM, Cory Pye cpye[-]ap.smu.ca<= /a> <owner-chemistry|ccl.net> wrote:

Sent to CCL by: Cory Pye [cpye+/-ap.smu.ca]
Nicolas,

You need to specify the pseudopotential as well. Right now you are specifyi= ng the pseudopotential basis set but not the pseudopotential. Hence it thin= ks there isn't enough basis functions.

add pseudo=3Dread to the command line and also an extra copy of the iodine = pseudopotential without the **** at the end with a blank line in between.
-Cory Pye



On Tue, 14 Mar 2017, Nicolas Domancich syn811**hotmail.com wrote:


Sent to CCL by: "Nicolas=C2=A0 Domancich" [syn811||hotmail.com]
Hello everyone.

I'm having the following issue with HI:


There are=C2=A0 =C2=A0 =C2=A07 symmetry adapted basis functions of A1=C2=A0= symmetry.
There are=C2=A0 =C2=A0 =C2=A00 symmetry adapted basis functions of A2=C2=A0= symmetry.
There are=C2=A0 =C2=A0 =C2=A03 symmetry adapted basis functions of B1=C2=A0= symmetry.
There are=C2=A0 =C2=A0 =C2=A03 symmetry adapted basis functions of B2=C2=A0= symmetry.
Integral buffers will be=C2=A0 =C2=A0 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
There are=C2=A0 27 occupied orbitals but only=C2=A0 13 basis functions!
Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24
2017.


Here is the input file that Im using:


%nproc=3D4
%chk=3DHI
%mem=3D1400MB
# B3LYP/gen opt=3Dz-matrix SCF(conver=3D8) gfinput

H I

0 1
H 0 x1 y1 z1
I 0 x2 y2 z2
Variables:
x1 0.0
y1 0.0
z1 0.0
x2 0.0
y2 0.0
z2 1.6

H 0
6-31G**
****
I 0
lanl2dz
****


What do you think is happening? Thanks for the help.
Nicolas>


--
=C2=A0 =C2=A0*************=C2=A0 =C2=A0 !=C2=A0 Dr. Cory C. Pye
=C2=A0*****************=C2=A0 !=C2=A0 Associate Professor
***=C2=A0 =C2=A0**=C2=A0 =C2=A0 **=C2=A0 **=C2=A0 !=C2=A0 Theoretical and C= omputational Chemistry
**=C2=A0 =C2=A0*=C2=A0 ****=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 Department o= f Chemistry, Saint Mary's University
**=C2=A0 =C2=A0 =C2=A0 *=C2=A0 *=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 923 Rob= ie Street, Halifax, NS B3H 3C3
**=C2=A0 =C2=A0 =C2=A0 *=C2=A0 *=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 cpye/a\= cru= x.stmarys.ca=C2=A0 =C2=A0http://apwww.stmarys.ca/~cpye
***=C2=A0 =C2=A0 =C2=A0*=C2=A0 *=C2=A0 =C2=A0 **=C2=A0 !=C2=A0 Ph: (902)-42= 0-5654=C2=A0 FAX:(902)-496-8104
=C2=A0*****************=C2=A0 !
=C2=A0 =C2=A0*************=C2=A0 =C2=A0 !=C2=A0 Les Hartree-Focks (Apologie= s to Montreal Canadien Fans)



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Jawaharlal Nehru Centre for
<= /div>
Advanced Scientific Research,
Jakkur, Bengaluru,
India.
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