From owner-chemistry@ccl.net Thu Nov 4 03:41:00 2021 From: "Visvaldas K. coyote_v2002(_)yahoo.com" To: CCL Subject: CCL: GAMESS input question Message-Id: <-54491-211104032904-17474-tFyHmGF6P5syLTyRSxJAtg-,-server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="----=_Part_325355_1219584343.1636010935940" Date: Thu, 4 Nov 2021 07:28:55 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002||yahoo.com] ------=_Part_325355_1219584343.1636010935940 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Joe Leonard, you have answered your question yourself at the end of your email. Do optim= ization first, then take optimized coordinates (and possibly MO vectors) an= d calculate your potentials. Incidentally, if you have more questions you might want to ask in the GAMES= S mailing list. Good luck, Vis On Thursday, November 4, 2021, 01:48:49 AM GMT, Joe Leonard jleonard42,= gmail.com wrote: =20 =20 Folks, I did not see anything in the manual so I wanted to ask CCL=E2=80= =A6 =C2=A0When I use $ELPOT/$GRID to calculate the electrostatic potential = grid, this occurs each iteration of an optimization and so consumes a lot o= f time. =C2=A0Is there some way of having this calculation done when the op= timization has completed rather than every step? Or, is the only possibility to do a second, single-point calculation with t= he optimized coordinates? Thanks in advance! Joe Leonardjleonard42(a)gmail.com =E2=80=94Then he will say to those on his left,=C2=A0=E2=80=98Depart from m= e, you who are cursed,=C2=A0into the eternal fire prepared for the=C2=A0dev= il and his angels. =C2=A0For I was=C2=A0hungry and you gave me nothing to= =C2=A0eat, I was thirsty and you gave me=C2=A0nothing to drink, I was a str= anger and=C2=A0you did not invite me in, I needed=C2=A0clothes and you did = not clothe me, I=C2=A0was sick and in prison and you did not=C2=A0look afte= r me.=E2=80=99 =C2=A0They also will answer,=C2=A0=E2=80=98Lord, when did we= see you hungry or=C2=A0thirsty or a stranger or needing=C2=A0clothes or si= ck or in prison, and did=C2=A0not help you?=E2=80=99 =C2=A0He will reply, = =E2=80=98Truly I=C2=A0tell you, whatever you did not do for=C2=A0one of the= least of these, you did not=C2=A0do for me.=E2=80=99 =C2=A0 -- Matthew 41-45 =20 ------=_Part_325355_1219584343.1636010935940 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Joe Leonard,

you have answered your question yourself at the end of your email. = Do optimization first, then take optimized coordinates (and possibly MO vec= tors) and calculate your potentials.

Incidentally, if you= have more questions you might want to ask in the GAMESS mailing list.
<= /div>

Good luck,
Vis

=20
=20
On Thursday, November 4, 2021, 01:48:49 AM GMT, Joe Leo= nard jleonard42,gmail.com <owner-chemistry**ccl.net> wrote:


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 occur= s 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 c= ompleted rather than every step?

Or, is the only possibility to do a second, single-point calculation wi= th the optimized coordinates?
<= br class=3D"ydp6cbf278yiv8833962336">
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 pre= pared for the devil and his angels.  For I was hungry and yo= u gave me nothing to eat, I was thirsty and you gave me nothing t= o 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 di= d 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 needin= g clothes or sick or in prison, and did not help you?=E2=80=99 &n= bsp;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
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