From owner-chemistry@ccl.net Thu Jan 5 08:02:00 2012 From: "Mike Wykes mikewykes,+,gmail.com" To: CCL Subject: CCL:G: g09 TD=50-50 bug Message-Id: <-46114-120105063114-13907-qW3gB2xiEjHPIMjQ8YLRRg : server.ccl.net> X-Original-From: "Mike Wykes" Date: Thu, 5 Jan 2012 06:31:13 -0500 Sent to CCL by: "Mike Wykes" [mikewykes~!~gmail.com] Dear g09 users, I recently discovered a bug in g09 which affects the excitation energies when using the TD=50-50 option (i.e. solve for singlets and triplets in the same calculation). In my calculations, using the 50-50 option lead to variations as large as 0.3 eV on excitation energies for the same geometry, method and basis set. Here is a message from Gaussian help: ----------------------------------- There is a bug that can affect the excitation energies reported when using the "50-50" option in excited states calculations in G09 (revisions up to, and including, C.01). The safest way to avoid this bug is to run "Singlets" and "Triplets" excited states separately and not to use the "50-50" option. If one has run an excited state calculation with the "50-50" option already, one may check the validity of the results by rerunning the job reading the transition densities from the checkpoint file of the original job, i.e. running a job with "TD=Read Geom=AllCheck Guess=Read" and using the same level of theory (method/basis set). If the initial results were correct, this second job will report the same results. If the initial results were affected by the bug, this second job will fix the results (the bug does not affect "TD=Read" jobs). This bug will be fixed in the next revision of G09. ----------------------------------- Regards, Mike From owner-chemistry@ccl.net Thu Jan 5 09:24:01 2012 From: "Vera Cathrine vera.cathrine(-)yahoo.com" To: CCL Subject: CCL:G: G09: RASSCF route section Message-Id: <-46115-120105092053-9122-n6CUgJbOmCBfxrr94YZDNA*_*server.ccl.net> X-Original-From: "Vera Cathrine" Date: Thu, 5 Jan 2012 09:20:52 -0500 Sent to CCL by: "Vera Cathrine" [vera.cathrine#yahoo.com] Dear All, I am having difficulty with defining my route section for a G09 RASSCF calculation. The Gaussian manual shows # CAS(16,18,RASSCF(1,2,3,4)) 6-31G(d) as a example. But I dont understand what are the numbers in RASSF option stand for each? The description is not clear for me. For instance I want to perform RASSCF of CASS(16,14) using 5 orbitals in RAS1, 6 orbitals in RAS2 and 3 orbitals in RAS3 while I ham having 2 holes in RAS1 and 2 electrons in RAS3. The notation I am familiar with is RASSCF(16,5+6+3)[2,2]. I dont know how specify the equivalent route section for that in G09. I would appreciate if anybody could help me in. Best regards, Vera From owner-chemistry@ccl.net Thu Jan 5 10:32:00 2012 From: "Lucy Wairimu Kiruri lkirur1^^tigers.lsu.edu" To: CCL Subject: CCL: ADMP: Inaccurate quadrature in CalDSu Message-Id: <-46116-120105103011-10670-O7XG1NDYSKCLmqnD4fNlVQ(!)server.ccl.net> X-Original-From: "Lucy Wairimu Kiruri" Date: Thu, 5 Jan 2012 10:30:10 -0500 Sent to CCL by: "Lucy Wairimu Kiruri" [lkirur1{:}tigers.lsu.edu] Hi, I am trying to calculate admp in G09 using b3lyp/6-31G model chemistry. The job is OK with a step size of 0.1fs. However, the Job fails with a message: Inaccurate quadrature in CalDSu, whenever I increase the step size to 0.2fs or 0.5fs. I have tried suggested on this list; guess=INDO without luck. I would appreciate any suggestions on how to increase the step size in ADMP calculations. Thanks. Lucy Kiruri Louisiana State university lkirur1#tigers.lsu.edu From owner-chemistry@ccl.net Thu Jan 5 13:01:00 2012 From: "eurisco1_._pochta.ru" To: CCL Subject: CCL:G: G09: RASSCF route section Message-Id: <-46117-120105124938-3628-1SMmjSR6vkaPLadYLEu52Q ~~ server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Thu, 5 Jan 2012 21:49:00 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1-.-pochta.ru] Dear Vera Cathrine, In GAUSSIAN notation the active space described by you will be defined by # CAS(16,14,RASSCF(2,5,2,3)). Then let you start the calculation and check whether your choice is consistent with something. I hope that it will be helpful. Sincerely, Ol Ga -----Исходное сообщение----- > From: Vera Cathrine vera.cathrine(-)yahoo.com Sent: Thursday, January 05, 2012 6:20 PM To: Ga, Ol Subject: CCL:G: G09: RASSCF route section Sent to CCL by: "Vera Cathrine" [vera.cathrine#yahoo.com] Dear All, I am having difficulty with defining my route section for a G09 RASSCF calculation. The Gaussian manual shows # CAS(16,18,RASSCF(1,2,3,4)) 6-31G(d) as a example. But I dont understand what are the numbers in RASSF option stand for each? The description is not clear for me. For instance I want to perform RASSCF of CASS(16,14) using 5 orbitals in RAS1, 6 orbitals in RAS2 and 3 orbitals in RAS3 while I ham having 2 holes in RAS1 and 2 electrons in RAS3. The notation I am familiar with is RASSCF(16,5+6+3)[2,2]. I dont know how specify the equivalent route section for that in G09. I would appreciate if anybody could help me in. Best regards, Verahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Jan 5 15:52:00 2012 From: "Robert Perkins cclnanolab|,|gmail.com" To: CCL Subject: CCL: Manipulating Nuclear Coordinates Message-Id: <-46118-120105155101-547-F/SoSQF/3yivQlzTQSGa0Q!^!server.ccl.net> X-Original-From: Robert Perkins Content-Type: multipart/alternative; boundary=f46d0401fa37a7dd1704b5ce1692 Date: Fri, 6 Jan 2012 00:20:54 +0330 MIME-Version: 1.0 Sent to CCL by: Robert Perkins [cclnanolab ~~ gmail.com] --f46d0401fa37a7dd1704b5ce1692 Content-Type: text/plain; charset=ISO-8859-1 Hello, I am looking for a software for manipulation of nuclear coordinates, i.e. shifting, rotating, set to origin, set to xy etc. similar to QMForge. If you know any please let me know Thank you. R.P --f46d0401fa37a7dd1704b5ce1692 Content-Type: text/html; charset=ISO-8859-1
Hello,
I am looking for a software for manipulation of nuclear coordinates, i.e. shifting, rotating, set to origin, set to xy etc.
similar to QMForge. If you know any please let me know
Thank you.
R.P

--f46d0401fa37a7dd1704b5ce1692-- From owner-chemistry@ccl.net Thu Jan 5 18:17:00 2012 From: "Italo Anjos italocurvelo^gmail.com" To: CCL Subject: CCL:G: Natural Resonance Theory Calculations Message-Id: <-46119-120105181402-20006-gZpXEmPpgqrQNFY3DBy5tQ{=}server.ccl.net> X-Original-From: Italo Anjos Content-Type: multipart/alternative; boundary=f46d0401f78d20439f04b5d016d8 Date: Thu, 5 Jan 2012 20:13:55 -0300 MIME-Version: 1.0 Sent to CCL by: Italo Anjos [italocurvelo%gmail.com] --f46d0401f78d20439f04b5d016d8 Content-Type: text/plain; charset=ISO-8859-1 Hello, I' ve been running some NRT (Natural Resonance Theory) calculations using NBO 5.9/ Gaussian g09. For most compounds, analysis seem to be successful as they find many canonical structures and display their respective weightings. But for a few molecules, NBO seems unable to determine the resonance structures and output displays the following message: *No covalent reference structures found; abandon NRT analysis* All calculations were made for a set of sulphur-containing heterocyclic compounds. It seems odd that for some of them, NBO found dozens of canonical structures and it found none for the others. Could anyone help me with this problem? I appreciate any help. Regards, Italo --f46d0401f78d20439f04b5d016d8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,

I' ve been running some NRT (Natural Resonanc= e Theory) calculations using NBO 5.9/ Gaussian g09. For most compounds, ana= lysis seem to be successful as they find many canonical structures and disp= lay their respective weightings. But for a few molecules, NBO seems unable = to determine the resonance structures and output displays the following mes= sage:

No covalent reference structures found; abandon NRT = analysis

All calculations were made for a set = of sulphur-containing heterocyclic compounds. It seems odd that for some of= them, NBO found dozens of canonical structures and it found none for the o= thers.

Could anyone help me with this problem?

<= /div>
I appreciate any help.

Regards,

Italo
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