From owner-chemistry@ccl.net Tue Mar 1 02:01:01 2016
From: "Bulumoni Kalita bulumoni]_[dibru.ac.in" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52082-160301015839-20376-6u5dFZE0AXeoDNfgL2Ieew|server.ccl.net>
X-Original-From: "Bulumoni Kalita" <bulumoni:-:dibru.ac.in>
Date: Tue, 1 Mar 2016 01:58:35 -0500
Sent to CCL by: "Bulumoni Kalita" [bulumoni(~)dibru.ac.in]
Dear Users,
My observations regarding the Pd4 calculations:
1) In my job input, it was by mistake um06l. But for such a system (multiplicity=1), restricted and unrestricted calculations give the same results.
2) It completes very fast (27 SCF cycles) with b3lyp as said by Robert Molt. But with m06l, it takes long time (exceptionally long). Here, one SCF Done takes 129 cycles and the other ~30. And the calculations keeps on oscillating between these two values for quite long time. Moreover, for higher multiplicities, normally calculations are more time consuming.
Now, I understand that for the above different situations, the initial guesses may be very different. But, how to check and confirm that the initial guess is not too far from the expected one so that the SCF calculations take less number of cycles as well as the calculation for such a small molecules completes successfully soon.
From owner-chemistry@ccl.net Tue Mar 1 02:36:00 2016
From: "=?UTF-8?B?R8OcTCBBTFRJTkJBxZ4gw5ZaUElOQVI=?= galtinbas]_[gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52083-160301022925-31442-FNFfdK2kMQ2wJz6o+v1m+A|a|server.ccl.net>
X-Original-From: =?UTF-8?B?R8OcTCBBTFRJTkJBxZ4gw5ZaUElOQVI=?= <galtinbas|,|gmail.com>
Content-Type: multipart/alternative; boundary=001a11444a7e370d76052cf7b9be
Date: Tue, 1 Mar 2016 09:29:19 +0200
MIME-Version: 1.0
Sent to CCL by: =?UTF-8?B?R8OcTCBBTFRJTkJBxZ4gw5ZaUElOQVI=?= [galtinbas=-=gmail.com]
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Dear Bulumoni,
Your keywords (scf(xqc, maxcycle=3D500, novaracc, noincfock)) also helped m=
e
for my SCF convergence problem.
Thank you very much
Do=C3=A7. Dr. G=C3=BCl =C3=96ZPINAR
=C3=87anakkale Onsekiz Mart =C3=9Cniversitesi
M=C3=BChendislik Fak=C3=BCltesi
Kimya M=C3=BChendisli=C4=9Fi B=C3=B6l=C3=BCm=C3=BC
Terzio=C4=9Flu Kamp=C3=BCs=C3=BC 17100, =C3=87anakkale, T=C3=BCrkiye.
Assoc. Prof. Dr. G=C3=BCl =C3=96ZPINAR
Canakkale Onsekiz Mart University
Faculty of Engineering
Department of Chemical Engineering
Terzioglu Campus, 17100, =C3=87anakkale, Turkey.
Fax: (+)90(286)2180541
Phone: (+)90(286)2180018 - 2261
On Mon, Feb 29, 2016 at 7:57 AM, Bulumoni Kalita bulumoni-$-dibru.ac.in <
owner-chemistry]|[ccl.net> wrote:
>
> Sent to CCL by: "Bulumoni Kalita" [bulumoni-x-dibru.ac.in]
> Dear users,
> Thank you very much for your fruitful discussion. Ultimately, I
> could solve the problem as follows:
>
> %chk=3DPd4_3.chk
> #p opt(maxcycle=3D500) scf(xqc, maxcycle=3D500, novaracc, noincfock)
> um06l/genecp nosym
>
> Pd4
>
> 0 1
> Pd 1.55076100 -0.20840900 -0.52663500
> Pd -0.96047300 -1.23708300 -0.51996300
> Pd 0.00639500 -0.00412900 1.56159200
> Pd -0.59668400 1.44962100 -0.51499300
>
> Pd 0
> LANL2DZ
> ****
>
> Pd 0
> LANL2DZ
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>
--001a11444a7e370d76052cf7b9be
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<div dir=3D"ltr"><div class=3D"gmail_default" style=3D"font-size:large">Dea=
r Bulumoni,<br><br></div><div class=3D"gmail_default" style=3D"font-size:la=
rge">Your keywords (scf(xqc, maxcycle=3D500, novaracc, noincfock)) also hel=
ped me for my SCF convergence problem.<br></div><div class=3D"gmail_default=
" style=3D"font-size:large"><br>Thank you very much<br></div></div><div cla=
ss=3D"gmail_extra"><br clear=3D"all"><div><div class=3D"gmail_signature"><d=
iv dir=3D"ltr"><div style=3D"color:rgb(34,34,34);font-family:arial;font-siz=
e:small;font-style:normal;font-variant:normal;font-weight:normal;letter-spa=
cing:normal;line-height:normal;text-align:start;text-indent:0px;text-transf=
orm:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,2=
55)">Do=C3=A7. Dr. G=C3=BCl =C3=96ZPINAR</div><div style=3D"color:rgb(34,34=
,34);font-family:arial;font-size:small;font-style:normal;font-variant:norma=
l;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:st=
art;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px=
;background-color:rgb(255,255,255)">=C3=87anakkale Onsekiz Mart =C3=9Cniver=
sitesi</div><div style=3D"color:rgb(34,34,34);font-family:arial;font-size:s=
mall;font-style:normal;font-variant:normal;font-weight:normal;letter-spacin=
g:normal;line-height:normal;text-align:start;text-indent:0px;text-transform=
:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)=
">M=C3=BChendislik Fak=C3=BCltesi</div><div style=3D"color:rgb(34,34,34);fo=
nt-family:arial;font-size:small;font-style:normal;font-variant:normal;font-=
weight:normal;letter-spacing:normal;line-height:normal;text-align:start;tex=
t-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;backgr=
ound-color:rgb(255,255,255)">Kimya M=C3=BChendisli=C4=9Fi B=C3=B6l=C3=BCm=
=C3=BC</div><div style=3D"color:rgb(34,34,34);font-family:arial;font-size:s=
mall;font-style:normal;font-variant:normal;font-weight:normal;letter-spacin=
g:normal;line-height:normal;text-align:start;text-indent:0px;text-transform=
:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)=
">Terzio=C4=9Flu Kamp=C3=BCs=C3=BC 17100, =C3=87anakkale, T=C3=BCrkiye.</di=
v><div style=3D"color:rgb(34,34,34);font-family:arial;font-size:small;font-=
style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;l=
ine-height:normal;text-align:start;text-indent:0px;text-transform:none;whit=
e-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">=C2=A0</=
div><div style=3D"color:rgb(34,34,34);font-family:arial;font-size:small;fon=
t-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal=
;line-height:normal;text-align:start;text-indent:0px;text-transform:none;wh=
ite-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">Assoc.=
Prof. Dr. G=C3=BCl =C3=96ZPINAR</div><span style=3D"color:rgb(34,34,34);fo=
nt-family:arial;font-size:small;font-style:normal;font-variant:normal;font-=
weight:normal;letter-spacing:normal;line-height:normal;text-align:start;tex=
t-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;displa=
y:inline!important;float:none;background-color:rgb(255,255,255)">Canakkale =
Onsekiz Mart University</span><br style=3D"color:rgb(34,34,34);font-family:=
arial;font-size:small;font-style:normal;font-variant:normal;font-weight:nor=
mal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0=
px;text-transform:none;white-space:normal;word-spacing:0px;background-color=
:rgb(255,255,255)"><span style=3D"color:rgb(34,34,34);font-family:arial;fon=
t-size:small;font-style:normal;font-variant:normal;font-weight:normal;lette=
r-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-t=
ransform:none;white-space:normal;word-spacing:0px;display:inline!important;=
float:none;background-color:rgb(255,255,255)">Faculty of Engineering<span>=
=C2=A0</span></span><br style=3D"color:rgb(34,34,34);font-family:arial;font=
-size:small;font-style:normal;font-variant:normal;font-weight:normal;letter=
-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-tr=
ansform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,2=
55,255)"><span style=3D"color:rgb(34,34,34);font-family:arial;font-size:sma=
ll;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:=
normal;line-height:normal;text-align:start;text-indent:0px;text-transform:n=
one;white-space:normal;word-spacing:0px;display:inline!important;float:none=
;background-color:rgb(255,255,255)">Department of Chemical Engineering</spa=
n><div style=3D"color:rgb(34,34,34);font-family:arial;font-size:small;font-=
style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;l=
ine-height:normal;text-align:start;text-indent:0px;text-transform:none;whit=
e-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">Terziogl=
u Campus, 17100, =C3=87anakkale, Turkey.=C2=A0</div><div style=3D"color:rgb=
(34,34,34);font-family:arial;font-size:small;font-style:normal;font-variant=
:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-al=
ign:start;text-indent:0px;text-transform:none;white-space:normal;word-spaci=
ng:0px;background-color:rgb(255,255,255)">Fax: (+)90(286)2180541<br></div><=
div style=3D"color:rgb(34,34,34);font-family:arial;font-size:small;font-sty=
le:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line=
-height:normal;text-align:start;text-indent:0px;text-transform:none;white-s=
pace:normal;word-spacing:0px;background-color:rgb(255,255,255)">Phone: (+)9=
0(286)2180018 - 2261</div><div><br></div></div></div></div>
<br><div class=3D"gmail_quote">On Mon, Feb 29, 2016 at 7:57 AM, Bulumoni Ka=
lita bulumoni-$-<a href=3D"http://dibru.ac.in">dibru.ac.in</a> <span dir=3D=
"ltr"><<a href=3D"mailto:owner-chemistry]|[ccl.net" target=3D"_blank">owne=
r-chemistry]|[ccl.net</a>></span> wrote:<br><blockquote class=3D"gmail_quo=
te" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"=
><br>
Sent to CCL by: "Bulumoni=C2=A0 Kalita" [<a href=3D"http://bulumo=
ni-x-dibru.ac.in" rel=3D"noreferrer" target=3D"_blank">bulumoni-x-dibru.ac.=
in</a>]<br>
Dear users,<br>
=C2=A0 =C2=A0 =C2=A0Thank you very much for your fruitful discussion.=C2=A0=
Ultimately, I could solve the problem as follows:<br>
<br>
%chk=3DPd4_3.chk<br>
#p opt(maxcycle=3D500) scf(xqc, maxcycle=3D500, novaracc, noincfock) um06l/=
genecp nosym<br>
<br>
Pd4<br>
<br>
0 1<br>
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.55076100=
=C2=A0 =C2=A0-0.20840900=C2=A0 =C2=A0-0.52663500<br>
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.96047300=C2=A0=
=C2=A0-1.23708300=C2=A0 =C2=A0-0.51996300<br>
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.00639500=
=C2=A0 =C2=A0-0.00412900=C2=A0 =C2=A0 1.56159200<br>
Pd=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.59668400=C2=A0=
=C2=A0 1.44962100=C2=A0 =C2=A0-0.51499300<br>
<br>
Pd 0<br>
LANL2DZ<br>
****<br>
<br>
Pd 0<br>
LANL2DZ<br>
<br>
<br>
<br>
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--001a11444a7e370d76052cf7b9be--
From owner-chemistry@ccl.net Tue Mar 1 03:12:01 2016
From: "David Shobe avidshobe%x%yahoo.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52084-160301031026-22969-2Ozon3e3d5AZcBjkFLwqEA]=[server.ccl.net>
X-Original-From: David Shobe <avidshobe-#-yahoo.com>
Content-Type: multipart/alternative;
boundary="----=_Part_1157191_1964033789.1456819819752"
Date: Tue, 1 Mar 2016 08:10:19 +0000 (UTC)
MIME-Version: 1.0
Sent to CCL by: David Shobe [avidshobe[]yahoo.com]
------=_Part_1157191_1964033789.1456819819752
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To the list, and especially the original poster:
I finally did something I should have done earlier, and checked the publish=
ed literature. =C2=A0:-)It does turn out to be a much more difficult comput=
ational chemistry problem than it looks!
Electronic structures of Pd4 and Pt4
| =C2=A0 |
| =C2=A0 | =C2=A0 | =C2=A0 | =C2=A0 | =C2=A0 |
| Electronic structures of Pd4 and Pt4Complete active space multiconfigurat=
ion self=E2=80=90consistent field (CAS=E2=80=90MCSCF) followed by multirefe=
rence configuration interaction computations which included up to 4.1 milli=
on configurations and correlated all 40 electrons of Pd4 and Pt4 were made.=
Relativistic effective core potent... |
| |
| View on=C2=A0scitation.aip.org | Preview by Yahoo |
| |
| =C2=A0 |
--David Shobe
=20
=20
=20
------=_Part_1157191_1964033789.1456819819752
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<html><head></head><body><div style=3D"color:#000; background-color:#fff; f=
ont-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, =
sans-serif;font-size:13px"><div id=3D"yiv5128795187yui_3_16_0_1_14568140622=
83_15015" class=3D"">To the list, and especially the original poster:</div>=
<div id=3D"yiv5128795187yui_3_16_0_1_1456814062283_15016" class=3D""><br cl=
ear=3D"none" id=3D"yui_3_16_0_1_1456814062283_26853" class=3D""></div><div =
dir=3D"ltr" id=3D"yiv5128795187yui_3_16_0_1_1456814062283_15017" class=3D""=
>I finally did something I should have done earlier, and checked the publis=
hed literature. :-)</div><div dir=3D"ltr" id=3D"yiv5128795187yui_3_16=
_0_1_1456814062283_15017" class=3D"">It does turn out to be a much more dif=
ficult computational chemistry problem than it looks!</div><div dir=3D"ltr"=
id=3D"yiv5128795187yui_3_16_0_1_1456814062283_15020" class=3D""><br clear=
=3D"none" id=3D"yui_3_16_0_1_1456814062283_26858" class=3D""></div><div dir=
=3D"ltr" id=3D"yiv5128795187yui_3_16_0_1_1456814062283_14993" class=3D""><a=
rel=3D"nofollow" shape=3D"rect" id=3D"yiv5128795187yui_3_16_0_1_1456814062=
283_14991" target=3D"_blank" href=3D"http://scitation.aip.org/content/aip/j=
ournal/jcp/103/2/10.1063/1.470098" style=3D"color: rgb(25, 106, 212);" clas=
s=3D"">Electronic structures of Pd4 and Pt4</a><br clear=3D"none" id=3D"yui=
_3_16_0_1_1456814062283_26862" class=3D""></div><div class=3D"yiv5128795187=
link-enhancr-attachment yiv5128795187link-enhancr-element yiv5128795187rich=
compose-card" id=3D"yiv5128795187enhancrCard_0" style=3D"width: 450px; font=
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e: collapse; background-color: rgb(229, 229, 229);"><div class=3D"" id=3D"y=
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t4</span></a><div class=3D"" id=3D"yiv5128795187yui_3_16_0_1_1456814062283_=
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------=_Part_1157191_1964033789.1456819819752--
From owner-chemistry@ccl.net Tue Mar 1 07:00:00 2016
From: "J C Womack jw5533%%my.bristol.ac.uk" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL:G: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52085-160301065732-17062-XUQEXHVlfzNF6nv+aLCCkQ.:.server.ccl.net>
X-Original-From: J C Womack <jw5533{:}my.bristol.ac.uk>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=windows-1252
Date: Tue, 1 Mar 2016 11:57:25 +0000
MIME-Version: 1.0
Sent to CCL by: J C Womack [jw5533^-^my.bristol.ac.uk]
It is also worth considering the possibility that the meta-GGA exchange
functional (M06-L) itself is misbehaving.
It is known that certain meta-GGAs (including M06-L) produce
singularities for some electron densities, resulting in SCF convergence
problems. See for example:
Gr�fenstein, J., Izotov, D. & Cremer, D. Avoiding singularity problems
associated with meta-GGA (generalized gradient approximation) exchange
and correlation functionals containing the kinetic energy density. The
Journal of Chemical Physics 127, 214103 (2007).
http://scitation.aip.org/content/aip/journal/jcp/127/21/10.1063/1.2800011
Regards,
James
On 26/02/16 05:12, Bulumoni Kalita bulumoni:dibru.ac.in wrote:
> Sent to CCL by: "Bulumoni Kalita" [bulumoni- -dibru.ac.in]
> Dear CCL users,
> I have optimized tetrahedral structure of Pd4 cluster in (UB3LYP/LANL2DZ) level in Gaussian 09. I wanted to repeat the calculation in (UM06L/LANL2DZ) level. However, SCF is not converging in this case. Rather it is fluctuating between to range of values. I have tried using SCF(xqc, maxcycle=500), opt(maxcycle=500) etc.
>
> Please give your valuable suggestions to overcome this problem.>
>
--
James C. Womack
Email: jw5533_-_my.bristol.ac.uk
Web: http://jcwomack.uk
From owner-chemistry@ccl.net Tue Mar 1 10:26:01 2016
From: "Daniel Roe daniel.r.roe ~~ gmail.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: Overlay structure
Message-Id: <-52086-160301102419-17307-V6NwxOS8y3D/m3MROdJqeA+*+server.ccl.net>
X-Original-From: Daniel Roe <daniel.r.roe:gmail.com>
Content-Type: text/plain; charset=UTF-8
Date: Tue, 1 Mar 2016 08:24:13 -0700
MIME-Version: 1.0
Sent to CCL by: Daniel Roe [daniel.r.roe|gmail.com]
Hi,
If you would like a scriptable way to do this you could use CPPTRAJ,
part of the freely available AmberTools
(http://ambermd.org/AmberTools15-get.html).
For example, if your X-ray structure is called X-ray.pdb and your
optimized structure is called Opt.pdb, you could use the following
commands in CPPTRAJ to perform a best-fit alignment and calculate RMSD
for all CA atoms:
parm X-ray.pdb
reference X-ray.pdb
trajin Opt.pdb
rms ToRef reference ]_[CA out rmsd.dat
trajout Aligned.pdb
go
The structure of Opt.pdb aligned on X-ray.pdb will be written to
Aligned.pdb, and the RMSD will be written to 'rmsd.dat'. You can also
calculate the per-residue RMSD if desired via the 'perres' keyword.
Hope this helps,
-Dan
On Mon, Feb 29, 2016 at 12:34 PM, Saied Mohammed Soliman
saied1soliman%yahoo.com <owner-chemistry]_[ccl.net> wrote:
>
> Sent to CCL by: "Saied Mohammed Soliman" [saied1soliman__yahoo.com]
> Hello colleagues,
> I need a free and user friendly software to overlay the optimized structure
> with the X-ray structure in order to compare the matching between them,
> anyone could help me.
> Thanks
> Saied>
>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
From owner-chemistry@ccl.net Tue Mar 1 14:03:00 2016
From: "Elaine C Meng meng#%#cgl.ucsf.edu" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Overlay structure
Message-Id: <-52087-160229193151-7883-SMt4bpimyqjN4NEK0vZBLw() server.ccl.net>
X-Original-From: "Elaine C Meng" <meng]-[cgl.ucsf.edu>
Date: Mon, 29 Feb 2016 19:31:50 -0500
Sent to CCL by: "Elaine C Meng" [meng _ cgl.ucsf.edu]
Hi Saied,
Im sure there are many programs that can do this, but one is UCSF Chimera, which is a free download for noncommercial use.
You can just open the two PDB files (menu: File Open) and then use the MatchMaker tool to superimpose them (menu: Tools Structure Comparison MatchMaker). The dialog has lots of options, but you can just leave them alone to try the defaults. Just choose one structure as the reference and the other as the structure to match, then click the OK button at the bottom. If you think the overlay could be improved, you can always try again with different MatchMaker settings, but usually the defaults work quite well.
UCSF Chimera homepage (see download in quick links on left)
http://www.rbvi.ucsf.edu/chimera/index.html
MatchMaker description
http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/matchmaker/matchmaker.html
After the structure to match is overlaid on the other satisfactorily, you can save a new PDB file of that position, menu: File Save PDB. Choose the option to save it relative to the other, reference structure.
Best,
Elaine
----------
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
From owner-chemistry@ccl.net Tue Mar 1 19:57:01 2016
From: "Susi Lehtola susi.lehtola^^alumni.helsinki.fi" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52088-160301123754-23630-PX9XiJUHVewUsO9sAWATgw[-]server.ccl.net>
X-Original-From: Susi Lehtola <susi.lehtola(-)alumni.helsinki.fi>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=windows-1252; format=flowed
Date: Tue, 1 Mar 2016 09:37:39 -0800
MIME-Version: 1.0
Sent to CCL by: Susi Lehtola [susi.lehtola- -alumni.helsinki.fi]
On 03/01/2016 03:57 AM, J C Womack jw5533%%my.bristol.ac.uk wrote:
>
> Sent to CCL by: J C Womack [jw5533^-^my.bristol.ac.uk]
> It is also worth considering the possibility that the meta-GGA exchange
> functional (M06-L) itself is misbehaving.
>
> It is known that certain meta-GGAs (including M06-L) produce
> singularities for some electron densities, resulting in SCF convergence
> problems. See for example:
>
> Gr�fenstein, J., Izotov, D. & Cremer, D. Avoiding singularity problems
> associated with meta-GGA (generalized gradient approximation) exchange
> and correlation functionals containing the kinetic energy density. The
> Journal of Chemical Physics 127, 214103 (2007).
> http://scitation.aip.org/content/aip/journal/jcp/127/21/10.1063/1.2800011
Minnesota density functionals are known to be numerically problematic,
see also
N. Mardirossian and M. Head-Gordon, Characterizing and Understanding the
Remarkably Slow Basis Set Convergence of Several Minnesota Density
Functionals for Intermolecular Interaction Energies, J. Chem. Theory
Comput. 9, 4453 (2013)
http://pubs.acs.org/doi/abs/10.1021/ct400660j
--
-----------------------------------------------------------------------
Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow
susi.lehtola|,|alumni.helsinki.fi Lawrence Berkeley National Laboratory
http://www.helsinki.fi/~jzlehtol USA
-----------------------------------------------------------------------