From owner-chemistry@ccl.net Thu Mar 16 00:31:00 2017 From: "Joseph Leonard jleonard42-,-gmail.com" To: CCL Subject: CCL:G: SCF Energy Significant Figures, G09 Message-Id: <-52704-170315235621-9141-g5clqaosq60yIG7LMfmm8w..server.ccl.net> X-Original-From: Joseph Leonard Content-Type: multipart/alternative; boundary=94eb2c05f6bcd4ba8d054ad10a38 Date: Thu, 16 Mar 2017 03:56:03 +0000 MIME-Version: 1.0 Sent to CCL by: Joseph Leonard [jleonard42,gmail.com] --94eb2c05f6bcd4ba8d054ad10a38 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Can you get the precision you seek from the formatted checkpoint file created by the formchk utility? I do not have one at hand but I thought those are written in exponential notation. Otherwise the information you seek is probably somewhere in the checkpoint file if Gaussian publishes tools to work with it. You should also look at the information written at the end of a calculation to see if the archive information has more digits. Joe On Wed, Mar 15, 2017 at 11:45 PM Elise Kenny e.kenny2#,#uq.edu.au < owner-chemistry:+:ccl.net> wrote: > Dear CCL Users, > > > > I have been using Gaussian09 to do high precision SCF energy convergences= . > > I would like to know if there is a way to increase the number of > significant figures printed in the output. > > > > For example: > > > > SCF Done: E(UB3LYP) =3D -1772.85943393 A.U. after 57 cycles > > Convg =3D 0.5502D-10 -V/T =3D 2.0853 > > > > This result has a convergence of 10^-10, but the energy is only printed t= o > eight decimal places. > > Can I get G09 to print more numbers or somehow scale the energy to allow > for 12 sig. figs. to capture the information I want? > > > > > > Kind Regards, > > Elise Kenny > > > > School of Mathematics and Physics > > The University of Queensland, Australia > --=20 I=E2=80=99m all for frugal, but life isn=E2=80=99t a dress rehearsal=E2=80= =A6 --94eb2c05f6bcd4ba8d054ad10a38 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Can you get the precision you seek from the formatted checkpoint file = created by the formchk utility?=C2=A0 I do not have one at hand but I thoug= ht those are written in exponential notation. Otherwise the information you= seek is probably somewhere in the checkpoint file if Gaussian publishes to= ols to work with it.=C2=A0

You should also look at= the information written at the end of a calculation to see if the archive = information has more digits.=C2=A0

Joe
<= div class=3D"gmail_quote">
On Wed, Mar 15, 2017 at 11:45 PM Elise Kenny= e.kenny2#,#uq.edu.au <owner-chemistry:+:ccl.net> wrote:
=

Dear CCL Users,=

=C2=A0

I have been using Gaussian09 to do high pr= ecision SCF energy convergences.

I would like to know if there is a way to = increase the number of significant figures printed in the output.

=C2=A0

For example:

=C2=A0

SCF Done: =C2=A0E(UB3LYP) =3D =C2=A0-1772.= 85943393=C2=A0=C2=A0 =C2=A0 A.U. after =C2=A0 57 cycles

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0Convg =C2=A0=3D =C2=A0 =C2=A00.5502D-10 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 -V/T =3D =C2=A02.0853

=C2=A0

This result has a convergence of 10^-10, b= ut the energy is only printed to eight decimal places.

Can I get G09 to print more numbers or som= ehow scale the energy to allow for 12 sig. figs. to capture the information= I want?

=C2=A0

=C2=A0

Kind Regards,

Elise Kenny

=C2=A0

School of Mathematics and Physics

The University of Queensland, Australia

--
I=E2=80=99m all for frugal, but life isn=E2=80=99t a d= ress rehearsal=E2=80=A6
--94eb2c05f6bcd4ba8d054ad10a38-- From owner-chemistry@ccl.net Thu Mar 16 01:06:00 2017 From: "Yuanhe Li liyuanhe211,,163.com" To: CCL Subject: CCL:G: SCF Energy Significant Figures, G09 Message-Id: <-52705-170316001125-22414-7eLbUZAueechymmo1cTGpA**server.ccl.net> X-Original-From: "Yuanhe Li" Date: Thu, 16 Mar 2017 00:11:23 -0400 Sent to CCL by: "Yuanhe Li" [liyuanhe211_-_163.com] Hi, There are two possible ways: (1) Use "#p" to replace "#" in the route section, you will get the following output just before SCF converges: ----------------------------- Cycle 19 Pass 1 IDiag 1: E= -1802.23940419011 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1802.23940419011 IErMin=19 ErrMin= 4.03D-08 ErrMax= 4.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 8.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-05-0.788D-05-0.152D-04 0.158D-03 0.607D-03-0.744D-04 Coeff-Com: -0.219D-02-0.137D-02 0.705D-02 0.636D-02-0.130D-01-0.189D-01 Coeff-Com: 0.942D-02 0.305D-01 0.931D-02-0.955D-01-0.104D+00 0.289D+00 Coeff-Com: 0.882D+00 Coeff: -0.458D-05-0.788D-05-0.152D-04 0.158D-03 0.607D-03-0.744D-04 Coeff: -0.219D-02-0.137D-02 0.705D-02 0.636D-02-0.130D-01-0.189D-01 Coeff: 0.942D-02 0.305D-01 0.931D-02-0.955D-01-0.104D+00 0.289D+00 Coeff: 0.882D+00 Gap= 0.285 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=7.36D-07 DE=-6.37D-12 OVMax= 1.53D-06 Error on total polarization charges = 0.04674 SCF Done: E(UM052X) = -1802.23940419 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7747 S= 0.5123 = 0.000000000000E+00 KE= 1.790272387438D+03 PE=-9.790431313552D+03 EE= 3.414609069008D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -6.57 (included in total energy above) -------------------------------- "E= -1802.23940419011" is the accurate version of "E(UM052X) = -1802.23940419", that will give you 11 decimals. (2) Save the .chk file, then use the FormChk utility to convert .chk file to .fchk file. Use a text editor to open the .fchk file, scroll down and find: -------------------------------- Virial Ratio R 2.006684467031714E+00 SCF Energy R -1.802239404190113E+03 Total Energy R -1.802239404190113E+03 S**2 R 7.746719339906605E-01 S**2 after annihilation R 7.503819726317812E-01 -------------------------------- There, "Total Energy -1.802239404190113E+03" gives you 12 decimals. I hope that solves your problem. Li Yuanhe ----------------------------------------------------------------------------- ------------------------- Sent to CCL by: Elise Kenny e.kenny2#,#uq.edu.au Dear CCL Users, I have been using Gaussian09 to do high precision SCF energy convergences. I would like to know if there is a way to increase the number of significant figures printed in the output. For example: SCF Done: E(UB3LYP) = -1772.85943393 A.U. after 57 cycles Convg = 0.5502D-10 -V/T = 2.0853 This result has a convergence of 10^-10, but the energy is only printed to eight decimal places. Can I get G09 to print more numbers or somehow scale the energy to allow for 12 sig. figs. to capture the information I want? Kind Regards, Elise Kenny School of Mathematics and Physics The University of Queensland, Australia -------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Mar 16 09:11:00 2017 From: "Carles Bo cbo#,#iciq.es" To: CCL Subject: CCL: 11EuCO-TCC Deadline is approaching Message-Id: <-52706-170316063229-21105-EJ4m2V8823Mu+aqG9j+44A*|*server.ccl.net> X-Original-From: "Carles Bo" Date: Thu, 16 Mar 2017 06:32:28 -0400 Sent to CCL by: "Carles Bo" [cbo,,iciq.es] Dear all, We'd like to remind you that the deadline for submitting your abstract to the 11EuCO-TCC Conference is approaching. Visit the conference website to submit your abstract and to register. http://www.11euco-tcc.org Recent News: - Prof. Ursula Roethlisberger (EPFL, Switzerland) will receive the EuCheMS Lecture Award during the closing ceremony of 11EUCO-TCC. Prof. David Cole-Hamilton, EuCheMS President, will present the award. - Communications presented at the conference are invited to submit a paper to the Topical Collection EuCo-TCC kindly provided by The Journal of Molecular Modelling. Associate Editors: Drs. Peter Szalay (Etvs Lornd University) and Ramon Sayos (Universitat de Barcelona). - Stay in Barcelona the day after and attend the 6th Workshop TCCM on Theoretical Chemistry and Computational Modeling, which is part of European Master TCCM & Join Doctorate TCCM. It will take place on September 8th in the same venue. We look forward to welcoming you in Barcelona next September. On behalf of the Organising Committees: Carles Bo 11EuCO-TCC Chair From owner-chemistry@ccl.net Thu Mar 16 17:11:01 2017 From: "Susi Lehtola susi.lehtola]=[alumni.helsinki.fi" To: CCL Subject: CCL:G: SCF Energy Significant Figures, G09 Message-Id: <-52707-170316031714-11833-l5l0klZXXUn28ujZNykngw%x%server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Thu, 16 Mar 2017 00:17:00 -0700 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola!^!alumni.helsinki.fi] On 03/15/2017 06:27 PM, Elise Kenny e.kenny2#,#uq.edu.au wrote: > Dear CCL Users, > > I have been using Gaussian09 to do high precision SCF energy convergences. > > I would like to know if there is a way to increase the number of > significant figures printed in the output. > > For example: > > SCF Done: E(UB3LYP) = -1772.85943393 A.U. after 57 cycles > Convg = 0.5502D-10 -V/T = 2.0853 > > This result has a convergence of 10^-10, but the energy is only printed > to eight decimal places. > > Can I get G09 to print more numbers or somehow scale the energy to allow > for 12 sig. figs. to capture the information I want? Eight decimal places is more than enough for almost all purposes; the only case where you might need more is numerical derivatives for basis set or geometry optimization. Note that if you really want to look at energy differences at sub-microHartree level, you'll need to crank up your DFT grid to something pretty large (likely over 300 radial points for meta-GGAs). You'll also need to toy with the two-electron integral screening options. IIRC a common rule of thumb is that to get an energy accurate to 10^-n, you need a cutoff of 10^-(n+2) for the integrals. You might also want to check the stability of your SCF solution, in case you are at a saddle point which will lead to spuriously high energy. As pointed out by Joseph Leonard, formatted checkpoint files contain energies in exponential format i.e. with full floating point (16 digits) accuracy. -- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola*o*alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA -----------------------------------------------------------------------