From owner-chemistry@ccl.net Fri Jun 2 06:48:00 2006 From: "Matthias Gottschalk gottschalk a gfz-potsdam.de" To: CCL Subject: CCL: Coulomb sum code in fortran Message-Id: <-31887-060602064100-6266-+MyldeUb1JWBi4kJodIfFg===server.ccl.net> X-Original-From: Matthias Gottschalk Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Fri, 2 Jun 2006 10:44:38 +0200 Mime-Version: 1.0 (Apple Message framework v750) Sent to CCL by: Matthias Gottschalk [gottschalk#,#gfz-potsdam.de] Dear CCL members Is there any Fortran (f77, f90) code (besides Allen Tildesley F22.f) available to do the coulomb sum, i.e. Ewald, fast multipole, PPPM? Sincerely, Matthias Gottschalk -- PD Dr. Matthias Gottschalk GeoForschungsZentrum Sektion 4.1 Telegrafenberg 14473 Potsdam Germany tel/fax +49 (0) 331 288-1418/1402 From owner-chemistry@ccl.net Fri Jun 2 08:40:00 2006 From: "Rachel Crespo rache97{:}gmail.com" To: CCL Subject: CCL:G: NBO in open shell systems employing MP2 density Message-Id: <-31888-060601185149-14034-aNFWrOSxLbTqfvTpwaXihg%%server.ccl.net> X-Original-From: "Rachel Crespo" Content-Type: multipart/alternative; boundary="----=_Part_32844_20911774.1149198719317" Date: Thu, 1 Jun 2006 17:51:59 -0400 MIME-Version: 1.0 Sent to CCL by: "Rachel Crespo" [rache97^_^gmail.com] ------=_Part_32844_20911774.1149198719317 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear CCL members, I performed a NBO analysis (with gaussian program) of an open shell molecule (nitric oxide) employing the MP2 density (density=mp2) and the following message appeared: A bond orbital with an occupancy of - 0.00002 electrons was found! Please check you input data. After this message the usual analysis with NATURAL BOND ORBITAL ANALYSIS is not carried out. NBO calculation with Hartree Fock and the same basis set has not problems. How can I avoid this problem and obtain the complete NBO analysis using the mp2 electron density. Best regards, Rachel ------=_Part_32844_20911774.1149198719317 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear CCL members,
I performed  a NBO analysis (with gaussian program) of an open shell molecule (nitric oxide) employing the MP2 density (density=mp2) and the following message appeared:
 A bond orbital with an occupancy of - 0.00002 electrons was found!
 Please check you input data.
After this message the usual analysis with NATURAL BOND ORBITAL ANALYSIS is not carried out.
NBO calculation with Hartree Fock and the same basis set has not problems. How can I avoid this problem and obtain the complete NBO analysis using the mp2 electron density.
Best regards,
Rachel ------=_Part_32844_20911774.1149198719317-- From owner-chemistry@ccl.net Fri Jun 2 11:35:00 2006 From: "Sergio Emanuel Galembeck segalemb-#-usp.br" To: CCL Subject: CCL:G: NBO in open shell systems employing MP2 density Message-Id: <-31889-060602102107-11976-4/XmYvXzvr5FsXVTkJalKw/a\server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 02 Jun 2006 10:20:52 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb]*[usp.br] Dear Rachel, I suggest to make the NBO analysis with some functional, because MP2 don't give second order energetic analysis, and the performance of DFT in NBO analysis is better than MP2. Otherwise, you can write to Professor Frank Weinhold. He is a very nice person, and help NBO users. Hope this help you, Sergio ============================================================== Sergio Emanuel Galembeck Departamento de Quimica Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto Universidade de Sao Paulo Av Bandeirantes, 3900 Ribeirao Preto, SP Brasil phone: +55-16-3602-37-65 fax: +55-16-3602-48-38 e-mail: segalemb_at_usp.br ============================================================== Citando "Rachel Crespo rache97{:}gmail.com" : > Sent to CCL by: "Rachel Crespo" [rache97^_^gmail.com] > > ------=_Part_32844_20911774.1149198719317 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Dear CCL members, > I performed a NBO analysis (with gaussian program) of an open shell > molecule (nitric oxide) employing the MP2 density (density=mp2) and the > following message appeared: > A bond orbital with an occupancy of - 0.00002 electrons was found! > Please check you input data. > After this message the usual analysis with NATURAL BOND ORBITAL ANALYSIS is > not carried out. > NBO calculation with Hartree Fock and the same basis set has not problems. > How can I avoid this problem and obtain the complete NBO analysis using the > mp2 electron density. > Best regards, > Rachel > > ------=_Part_32844_20911774.1149198719317 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Dear CCL members,
I performed  a NBO analysis (with gaussian > program) of an open shell molecule (nitric oxide) employing the MP2 density > (density=mp2) and the following message appeared:
 A bond orbital > with an occupancy of - > 0.00002 electrons was found!
 Please check you input data.
After > this message the usual analysis with NATURAL BOND ORBITAL ANALYSIS is not > carried out.
NBO calculation with Hartree Fock and the same basis set has > not problems. How can I avoid this problem and obtain the complete NBO > analysis using the mp2 electron density. >
Best regards,
Rachel > > ------=_Part_32844_20911774.1149198719317--> > > > From owner-chemistry@ccl.net Fri Jun 2 12:09:01 2006 From: "Sue Lam chsue2004{:}yahoo.com" To: CCL Subject: CCL:G: a question aboutTDDFT calculations with G03 Message-Id: <-31890-060602054203-417-sE6WzyCvqjwHI3qz0yvukw###server.ccl.net> X-Original-From: Sue Lam Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-393085335-1149237708=:7775" Date: Fri, 2 Jun 2006 01:41:48 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sue Lam [chsue2004**yahoo.com] --0-393085335-1149237708=:7775 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, I also run a TDDFT/PBE0/6-311++g(d,p) calculation on CO, based on its PBE/6-311g(d,p) optimized geometry. Input #n pbe1pbe/6-311++g(d,p) td(50-50,nstate=12) guess=check geom=check I got a similar result with you. However, the excitation energy for state 20 and 21 is quite different. Are you using G03 C02 version? Excited state symmetry could not be determined. Excited State 16: Triplet-?Sym 11.2472 eV 110.24 nm f=0.0000 4 -> 9 0.13536 7 -> 9 0.10613 7 -> 12 -0.33292 7 -> 13 0.59599 Excited State 17: Singlet-SG 11.3461 eV 109.27 nm f=0.1967 7 -> 11 0.69690 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 11.4998 eV 107.81 nm f=0.0522 7 -> 12 0.66651 7 -> 13 0.22101 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 11.4998 eV 107.81 nm f=0.0522 7 -> 12 -0.22101 7 -> 13 0.66651 Excited state symmetry could not be determined. Excited State 20: Triplet-?Sym 11.8725 eV 104.43 nm f=0.0000 4 -> 8 0.68337 4 -> 9 0.15612 7 -> 12 -0.15111 Excited state symmetry could not be determined. Excited State 21: Triplet-?Sym 11.8725 eV 104.43 nm f=0.0000 4 -> 8 0.15612 4 -> 9 -0.68337 7 -> 13 0.15111 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 13.0252 eV 95.19 nm f=0.0658 5 -> 10 0.62673 6 -> 10 -0.31374 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 13.0345 eV 95.12 nm f=0.0658 5 -> 10 0.31385 6 -> 10 0.62696 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 13.1165 eV 94.53 nm f=0.2379 4 -> 10 -0.13320 5 -> 9 0.34367 5 -> 13 0.22356 6 -> 8 0.34366 6 -> 12 0.22355 7 -> 14 -0.21377 "Yan Zhao yzhao(-)chem.umn.edu" wrote: Sent to CCL by: Yan Zhao [yzhao-x-chem.umn.edu] Dear CCLers, I have some problems with the TDDFT calculations in Gaussian03. I tried doing TDDFT calculations with G03 to test some functionals developed in our group. Since I am a beginner of using TDDFT, I did a calculation for the CO molecule with PBE0 functional to reproduce the results in Adamo's JCP paper (JCP 111, 2889 (1999)). I can reproduce his results for almost all excited states except the highest Rydberg singlet state corresponding to the state with an experimental excitation energy of 12.4 ev. In Adamo's paper, PBE0 gives 12.01 ev, but I can not extract this excitation energy from my G03 calculations. Moreover I failed to reproduce the HCTH and B3LYP results in Tozer and Handy's paper (JCP 109 10180 (1998)), I also failed to reproduce the B97-2 results in Teale and Tozer's recent paper (JCP 122, 034101 (2005)). They are using CADPAC, not G03. Any suggestions are highly appreciated. The following are my G03 input file and some output information. Input ************************************************** #pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc) co pbe0 0 1 C 0 0.000000 0.000000 -0.643075 O 0 0.000000 0.000000 0.482306 ************************************************** Output ************************************************** .............. Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) 96 initial guesses have been made. ............... ............... Excited state symmetry could not be determined. Excited State 16: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000 4 -> 9 0.10254 7 -> 12 0.44192 7 -> 13 0.52545 Excited State 17: Singlet-SG 11.3361 eV 109.37 nm f=0.1947 7 -> 11 0.69676 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 7 -> 12 0.24432 7 -> 13 0.65817 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508 7 -> 12 0.65817 7 -> 13 -0.24432 Excited state symmetry could not be determined. Excited State 20: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 4 -> 8 0.69457 4 -> 9 -0.11693 4 -> 12 -0.10390 7 -> 12 -0.13267 Excited state symmetry could not be determined. Excited State 21: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000 4 -> 8 0.11693 4 -> 9 0.69457 4 -> 13 -0.10390 7 -> 13 -0.13267 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665 5 -> 10 0.69565 6 -> 10 -0.10395 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665 5 -> 10 0.10395 6 -> 10 0.69565 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 13.1819 eV 94.06 nm f=0.2280 4 -> 10 -0.13503 5 -> 9 0.34048 5 -> 13 0.22450 6 -> 8 0.34048 6 -> 12 0.22449 7 -> 14 -0.23139 ************************************************** Yan Zhao Department of Chemistry University of Minnesotahttp://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 --0-393085335-1149237708=:7775 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi,
 
I also run a TDDFT/PBE0/6-311++g(d,p) calculation on CO, based on its PBE/6-311g(d,p) optimized geometry.
 
Input
 
#n pbe1pbe/6-311++g(d,p) td(50-50,nstate=12) guess=check geom=check
 
I got a similar result with you. However, the excitation energy for state 20 and 21 is quite different. Are you using G03 C02 version?
 
 
Excited state symmetry could not be determined.
 
 Excited State  16:   Triplet-?Sym   11.2472 eV  110.24 nm  f=0.0000
       4 ->  9         0.13536
       7 ->  9         0.10613
       7 -> 12        -0.33292
       7 -> 13         0.59599
 
 Excited State  17:   Singlet-SG    11.3461 eV  109.27 nm  f=0.1967
       7 -> 11         0.69690
 
 Excited state symmetry could not be determined.
 Excited State  18:   Singlet-?Sym   11.4998 eV  107.81 nm  f=0.0522
       7 -> 12         0.66651
       7 -> 13         0.22101
 
 Excited state symmetry could not be determined.
 Excited State  19:   Singlet-?Sym   11.4998 eV  107.81 nm  f=0.0522
       7 -> 12        -0.22101
       7 -> 13         0.66651
 
 Excited state symmetry could not be determined.
 Excited State  20:   Triplet-?Sym   11.8725 eV  104.43 nm  f=0.0000
       4 ->  8         0.68337
       4 ->  9         0.15612
       7 -> 12        -0.15111
 
 Excited state symmetry could not be determined.
 Excited State  21:   Triplet-?Sym   11.8725 eV  104.43 nm  f=0.0000
       4 ->  8         0.15612
       4 ->  9        -0.68337
       7 -> 13         0.15111
 
 Excited state symmetry could not be determined.
 Excited State  22:   Singlet-?Sym   13.0252 eV   95.19 nm  f=0.0658
       5 -> 10         0.62673
       6 -> 10        -0.31374
 
Excited state symmetry could not be determined.
 Excited State  23:   Singlet-?Sym   13.0345 eV   95.12 nm  f=0.0658
       5 -> 10         0.31385
       6 -> 10         0.62696
 
 Excited state symmetry could not be determined.
 Excited State  24:   Singlet-?Sym   13.1165 eV   94.53 nm  f=0.2379
       4 -> 10        -0.13320
       5 ->  9         0.34367
       5 -> 13         0.22356
       6 ->  8         0.34366
       6 -> 12         0.22355
       7 -> 14        -0.21377


"Yan Zhao yzhao(-)chem.umn.edu" <owner-chemistry*o*ccl.net> wrote:
Sent to CCL by: Yan Zhao [yzhao-x-chem.umn.edu]
Dear CCLers,

I have some problems with the TDDFT calculations in Gaussian03.
I tried doing TDDFT calculations with G03 to test some functionals
developed in our group. Since I am a beginner of using TDDFT, I did a
calculation for the CO molecule with PBE0 functional to reproduce the
results in Adamo's JCP paper (JCP 111, 2889 (1999)). I can reproduce his
results for almost all excited states except the highest Rydberg singlet
state corresponding to the state with an experimental excitation energy
of 12.4 ev. In Adamo's paper, PBE0 gives 12.01 ev, but I can not
extract this excitation energy from my G03 calculations. Moreover I
failed to reproduce the HCTH and B3LYP results in Tozer and Handy's
paper (JCP 109 10180 (1998)), I also failed to reproduce the B97-2
results in Teale and Tozer's recent paper (JCP 122, 034101 (2005)). They
are using CADPAC, not G03. Any suggestions are highly appreciated. The
following are my G03 input file and some output information.

Input
**************************************************
#pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc)

co pbe0

0 1
C 0 0.000000 0.000000 -0.643075
O 0 0.000000 0.000000 0.482306
**************************************************

Output
**************************************************
..............
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
96 initial guesses have been made.
...............
...............

Excited state symmetry could not be determined.
Excited State 16: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000
4 -> 9 0.10254
7 -> 12 0.44192
7 -> 13 0.52545

Excited State 17: Singlet-SG 11.3361 eV 109.37 nm f=0.1947
7 -> 11 0.69676

Excited state symmetry could not be determined.
Excited State 18: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508
7 -> 12 0.24432
7 -> 13 0.65817

Excited state symmetry could not be determined.
Excited State 19: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508
7 -> 12 0.65817
7 -> 13 -0.24432

Excited state symmetry could not be determined.
Excited State 20: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000
4 -> 8 0.69457
4 -> 9 -0.11693
4 -> 12 -0.10390
7 -> 12 -0.13267

Excited state symmetry could not be determined.
Excited State 21: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000
4 -> 8 0.11693
4 -> 9 0.69457
4 -> 13 -0.10390
7 -> 13 -0.13267

Excited state symmetry could not be determined.
Excited State 22: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665
5 -> 10 0.69565
6 -> 10 -0.10395

Excited state symmetry could not be determined.
Excited State 23: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665
5 -> 10 0.10395
6 -> 10 0.69565

Excited state symmetry could not be determined.
Excited State 24: Singlet-?Sym 13.1819 eV 94.06 nm f=0.2280
4 -> 10 -0.13503
5 -> 9 0.34048
5 -> 13 0.22450
6 -> 8 0.34048
6 -> 12 0.22449
7 -> 14 -0.23139

**************************************************



Yan Zhao
Department of Chemistry
University of Minnesota


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http://mail.yahoo.com --0-393085335-1149237708=:7775-- From owner-chemistry@ccl.net Fri Jun 2 12:50:00 2006 From: "Brian Popp bvpopp*o*wisc.edu" To: CCL Subject: CCL:G: NBO in open shell systems employing MP2 density Message-Id: <-31891-060602114524-28322-9PcOrK2zyLmdHhbN1FNiHA|*|server.ccl.net> X-Original-From: Brian Popp Content-transfer-encoding: 7BIT Content-type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Fri, 02 Jun 2006 10:45:28 -0500 MIME-version: 1.0 Sent to CCL by: Brian Popp [bvpopp]_[wisc.edu] Rachel, This message was forwarded to me by Frank Weinhold in response to your question. The FIXDM keyword (in $NBO keylist) should cure the pathology. The "MP2 density" is a rather scuzzy perturbative approximation to a properly non-negative density matrix, so the "fix density matrix" keyword tries to find the "nearest" density of proper mathematical form. (The same fix is often necessary for other non-HF methods, where "density=current" is evaluated only in approximate manner.) Hope this solves your problem. Brian Popp Department of Chemistry University of Wisconsin-Madison 1101 University Ave. Madison, WI 53706 On Jun 2, 2006, at 7:58 AM, Rachel Crespo rache97{:}gmail.com wrote: > Sent to CCL by: "Rachel Crespo" [rache97^_^gmail.com] > > ------=_Part_32844_20911774.1149198719317 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Dear CCL members, > I performed a NBO analysis (with gaussian program) of an open shell > molecule (nitric oxide) employing the MP2 density (density=mp2) and > the > following message appeared: > A bond orbital with an occupancy of - 0.00002 electrons was found! > Please check you input data. > After this message the usual analysis with NATURAL BOND ORBITAL > ANALYSIS is > not carried out. > NBO calculation with Hartree Fock and the same basis set has not > problems. > How can I avoid this problem and obtain the complete NBO analysis > using the > mp2 electron density. > Best regards, > Rachel > > ------=_Part_32844_20911774.1149198719317 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Dear CCL members,
I performed  a NBO analysis (with > gaussian program) of an open shell molecule (nitric oxide) > employing the MP2 density (density=mp2) and the following message > appeared:
 A bond orbital with an occupancy of - > 0.00002 electrons was found!
 Please check you input > data.
After this message the usual analysis with NATURAL BOND > ORBITAL ANALYSIS is not carried out.
NBO calculation with > Hartree Fock and the same basis set has not problems. How can I > avoid this problem and obtain the complete NBO analysis using the > mp2 electron density. >
Best regards,
Rachel > > ------=_Part_32844_20911774.1149198719317-- > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > From owner-chemistry@ccl.net Fri Jun 2 15:07:00 2006 From: "Jim Kress ccl_nospam!A!kressworks.com" To: CCL Subject: CCL:G: NBO in open shell systems employing MP2 density Message-Id: <-31892-060602143522-7954-+e1Q5mSn6t/oBLctG/BMpQ~!~server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 2 Jun 2006 14:35:09 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam _ kressworks.com] The FIXDM keyword was added in version 5 of the NBO program. If you're using an earlier version of NBO, you'll have to generate a file.47 archive data file and use it with GENNBO or another implementation of 5.0 or beyond to use FIXDM. Jim > -----Original Message----- > From: Brian Popp bvpopp*o*wisc.edu [mailto:owner-chemistry|,|ccl.net] > Sent: Friday, June 02, 2006 1:18 PM > To: Kress, Jim > Subject: CCL:G: NBO in open shell systems employing MP2 density > > Sent to CCL by: Brian Popp [bvpopp]_[wisc.edu] Rachel, > > This message was forwarded to me by Frank Weinhold in > response to your question. > > The FIXDM keyword (in $NBO keylist) should cure the pathology. > The "MP2 density" is a rather scuzzy perturbative > approximation to a properly non-negative density matrix, so > the "fix density matrix" keyword tries to find the "nearest" > density of proper mathematical form. (The same fix is often > necessary for other non-HF methods, where "density=current" > is evaluated only in approximate manner.) > > Hope this solves your problem. > > Brian Popp > Department of Chemistry > University of Wisconsin-Madison > 1101 University Ave. > Madison, WI 53706 > > > > > On Jun 2, 2006, at 7:58 AM, Rachel Crespo rache97{:}gmail.com wrote: > > > Sent to CCL by: "Rachel Crespo" [rache97^_^gmail.com] > > > > ------=_Part_32844_20911774.1149198719317 > > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Content-Transfer-Encoding: 7bit > > Content-Disposition: inline > > > > Dear CCL members, > > I performed a NBO analysis (with gaussian program) of an > open shell > > molecule (nitric oxide) employing the MP2 density (density=mp2) and > > the following message appeared: > > A bond orbital with an occupancy of - 0.00002 electrons was found! > > Please check you input data. > > After this message the usual analysis with NATURAL BOND ORBITAL > > ANALYSIS is not carried out. > > NBO calculation with Hartree Fock and the same basis set has not > > problems. > > How can I avoid this problem and obtain the complete NBO analysis > > using the > > mp2 electron density. > > Best regards, > > Rachel > > > > ------=_Part_32844_20911774.1149198719317 > > Content-Type: text/html; charset=ISO-8859-1 > > Content-Transfer-Encoding: 7bit > > Content-Disposition: inline > > > > Dear CCL members,
I performed  a NBO analysis > (with gaussian > > program) of an open shell molecule (nitric oxide) employing the MP2 > > density (density=mp2) and the following message > > appeared:
 A bond orbital with an occupancy of - > > 0.00002 electrons was found!
 Please check you input > > data.
After this message the usual analysis with NATURAL BOND > > ORBITAL ANALYSIS is not carried out.
NBO calculation > with Hartree > > Fock and the same basis set has not problems. How can I avoid this > > problem and obtain the complete NBO analysis using the > > mp2 electron density. > >
Best regards,
Rachel > > > > ------=_Part_32844_20911774.1149198719317-- > > > > > > > > -= This is automatically added to each message by the > mailing script > > =- To recover the email address of the author of the message, please > > change> Conferences: http://server.ccl.net/chemistry/announcements/ > > conferences/ > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > search)> > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > > +-+-+ > > > > > > > > > > -= This is automatically added to each message by the mailing > script =- 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.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > From owner-chemistry@ccl.net Fri Jun 2 18:13:00 2006 From: "Markus Weingarth m.weingarth*web.de" To: CCL Subject: CCL: Amber parameters Message-Id: <-31893-060602163628-9035-IsH6p8pmmCic0hgdCNXfpw+*+server.ccl.net> X-Original-From: "Markus Weingarth" Date: Fri, 2 Jun 2006 16:36:26 -0400 Sent to CCL by: "Markus Weingarth" [m.weingarth,,web.de] Hello, I have a little problem with amber. I would like to specify some new dihedral angles, but I am not really familiar with all the parameter. After the given dihedral angle stands always a 2 or a 3. What is ment with this number? ..would be nice if anyone could help me. Markus