Dear Peter,

It is a good question.

All these methods are approximations to MP2 or CCSD(T).
In princip= le, MP2 and CCSD(T) are not variational. Thus, it is kind of "difficul= t" to compare the results of these approximation methods by "lowe= st" energies.

Sometimes, these methods may recover more than= 100% correlation energies.=C2=A0

Nevertheless, in most cases, it= is still OK to compare the absolute energies from these methods, the lower= the better.

As far as I know, there are papers co= mparing "direct" local method DLPNO-CCSD(T0) in ORCA with PNO-CCS= D(T) in Molpro by Pierloot or her colleagues about Fe complexes.

= For LNO and DLPNO-CCSD(T), besides the paper you mentioned. There are simil= ar ones.

There is another fragment-based local correlation method= , cluster-in-molecule (CIM), which is available as well in ORCA.

= We have compared and combined the=C2=A0 CIM with DLPNO.

You could= check

The Journal of chemical physics 148 (12), 124117

Journal of Chemical Theory and Computation 17 (= 2), 756-766

Generally, these two kinds of methods, "direct" and "frag= ment" can achieve similar accuracy, if proper parameters are chosen.

But the default settings in all these methods should be slight= ly different.=C2=A0

About the efficiency, for systems with less t= han 10k basis functions, the "direct" methods should be favorable= .
For systems beyond that size, the fragment based methods should be mor= e efficient, could be efficiently parallelized.

It= should be nice to do a comparison between all these methods for accuracy a= nd efficiency.

Best,

Yang Guo

Peter= Burger burger ~~ chemie.uni-hambu= rg.de <owner-chemistry:_:cc= l.net> =E4=BA=8E2021=E5=B9=B411=E6=9C=883=E6=97=A5=E5=91=A8=E4=B8=89= =E4=B8=8B=E5=8D=883:33=E5=86=99=E9=81=93=EF=BC=9A

Sent to CCL by: "Peter=C2=A0 Burger" [burger_-_chemie= .uni-hamburg.de]
Dear CCLers,

in a recent paper by Martin et al. J. Phys. Chem. A 2021, 125, 89878999 the=
performance of DLPNO-CCSD(T0,1) (Orca) and LNO-CCSD(T) (MRCC) methods were =
compared. I have missed that but is there a reference in which all 4 local =
methods implemented in Orca, MRCC, Molpro and perhaps Turbomole were compar= ed?

Best regards

Peter

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--00000000000038ca8a05cfde570a-- From owner-chemistry@ccl.net Wed Nov 3 07:27:01 2021 From: "Christoph Riplinger riplinger-.-faccts.de" To: CCL Subject: CCL: 7th ORCA User Meeting - Special: user stories Message-Id: <-54489-211103072606-20957-5ntI5CsinuADGjqzj/Ti/Q::server.ccl.net> X-Original-From: Christoph Riplinger Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8 Date: Wed, 3 Nov 2021 12:25:58 +0100 MIME-Version: 1.0 Sent to CCL by: Christoph Riplinger [riplinger(a)faccts.de] Dear CCLers, we invite you to join the 7th ORCA User Meeting - 15th / 16th of December 2021 "ORCA in action - showcase spectacular simulations" In the afternoon of 15th and 16th December 2021, the 7th ORCA User Meeting will take place as an online event. In contrast to our previous ORCA User Meetings, this time we are asking *YOU* to present your science you used ORCA for. If you have tackled challenging problems with ORCA, or used ORCA to bring your computing center to its knees, feel free to share your experience with other users. Keynote lectures will be presented by the ORCA group to demonstrate the latest new ORCA features, as well as several applications of ORCA in different fields. Participation is free of charge and if you want to present your own work (15 minute time slots) please send a one-page abstract until November 15th to orca-cfp#%#kofo.mpg.de We are looking forward to meeting you and learning about your applications, stay tuned for further details on the schedule! The ORCA team From owner-chemistry@ccl.net Wed Nov 3 20:19:00 2021 From: "Joe Leonard jleonard42,gmail.com" To: CCL Subject: CCL: GAMESS input question Message-Id: <-54490-211103201722-3869-Uq6U71TQ7s1C2yq6qseqzg a server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary="Apple-Mail=_132900A9-D329-4D04-A9EC-B4C17112FC70" Date: Wed, 3 Nov 2021 20:17:11 -0400 Mime-Version: 1.0 (Mac OS X Mail 11.5 $3445.9.7$) Sent to CCL by: Joe Leonard [jleonard42.\a/.gmail.com] --Apple-Mail=_132900A9-D329-4D04-A9EC-B4C17112FC70 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Folks, I did not see anything in the manual so I wanted to ask CCL=E2=80=A6= When I use $ELPOT/$GRID to calculate the electrostatic potential grid, = this occurs each iteration of an optimization and so consumes a lot of = time. Is there some way of having this calculation done when the = optimization has completed rather than every step? Or, is the only possibility to do a second, single-point calculation = with the optimized coordinates? Thanks in advance! Joe Leonard jleonard42\a/gmail.com =E2=80=94 Then he will say to those on his left, =E2=80=98Depart from me, you who = are cursed, into the eternal fire prepared for the devil and his angels. = For I was hungry and you gave me nothing to eat, I was thirsty and you = gave me nothing to drink, I was a stranger and you did not invite me in, = I needed clothes and you did not clothe me, I was sick and in prison and = you did not look after me.=E2=80=99 They also will answer, =E2=80=98Lord,= when did we see you hungry or thirsty or a stranger or needing clothes = or sick or in prison, and did not help you?=E2=80=99 He will reply, = =E2=80=98Truly I tell you, whatever you did not do for one of the least = of these, you did not do for me.=E2=80=99 -- Matthew 41-45 --Apple-Mail=_132900A9-D329-4D04-A9EC-B4C17112FC70 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Folks, I did not see anything in the manual so I wanted to = ask CCL=E2=80=A6 When I use $ELPOT/$GRID to calculate the = electrostatic potential grid, this occurs each iteration of an = optimization and so consumes a lot of time. Is there some way of = having this calculation done when the optimization has completed rather = than every step?

Or, = is the only possibility to do a second, single-point calculation with = the optimized coordinates?

Thanks in advance!

Joe Leonard

jleonard42\a/gmail.com

=E2=80=94

Then he will say to those on his = left, =E2=80=98Depart from me, you who are cursed, into the = eternal fire prepared for the devil and his angels. For I = was hungry and you gave me nothing to eat, I was thirsty and = you gave me nothing to drink, I was a stranger and you did not = invite me in, I needed clothes and you did not clothe me, = I was sick and in prison and you did not look after me.=E2=80=99= They also will answer, =E2=80=98Lord, when did we see you = hungry or thirsty or a stranger or needing clothes or sick or = in prison, and did not help you?=E2=80=99 He will reply, = =E2=80=98Truly I tell you, whatever you did not do for one of = the least of these, you did not do for me.=E2=80=99
-- Matthew 41-45

<= /div>

= --Apple-Mail=_132900A9-D329-4D04-A9EC-B4C17112FC70--