From owner-chemistry@ccl.net Thu Nov 4 03:41:00 2021
From: "Visvaldas K. coyote_v2002(_)yahoo.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: GAMESS input question
Message-Id: <-54491-211104032904-17474-tFyHmGF6P5syLTyRSxJAtg-,-server.ccl.net>
X-Original-From: "Visvaldas K." <coyote_v2002-*-yahoo.com>
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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]
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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 <owner-chemistry**ccl.net> 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
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Content-Type: text/html; charset=UTF-8
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<html><head></head><body><div class=3D"ydp87d4669eyahoo-style-wrap" style=
=3D"font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px=
;"><div></div>
<div dir=3D"ltr" data-setdir=3D"false">Dear Joe Leonard,</div><div =
dir=3D"ltr" data-setdir=3D"false"><br></div><div dir=3D"ltr" data-setdir=3D=
"false">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.</div><div dir=3D"ltr" data-setdir=3D"f=
alse"><br></div><div dir=3D"ltr" data-setdir=3D"false">Incidentally, if you=
have more questions you might want to ask in the GAMESS mailing list.<br><=
/div><div dir=3D"ltr" data-setdir=3D"false"><br></div><div dir=3D"ltr" data=
-setdir=3D"false">Good luck,</div><div dir=3D"ltr" data-setdir=3D"false"><b=
r></div><div dir=3D"ltr" data-setdir=3D"false">Vis</div><div><br></div>
=20
</div><div id=3D"ydp6cbf278yahoo_quoted_6271494049" class=3D"ydp6cb=
f278yahoo_quoted">
<div style=3D"font-family:'Helvetica Neue', Helvetica, Arial, s=
ans-serif;font-size:13px;color:#26282a;">
=20
<div>
On Thursday, November 4, 2021, 01:48:49 AM GMT, Joe Leo=
nard jleonard42,gmail.com <owner-chemistry**ccl.net> wrote:
</div>
<div><br></div>
<div><br></div>
<div><div id=3D"ydp6cbf278yiv8833962336"><div>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?<div class=3D"ydp6cbf278yiv8833962336"><br =
class=3D"ydp6cbf278yiv8833962336"></div><div class=3D"ydp6cbf278yiv88339623=
36">Or, is the only possibility to do a second, single-point calculation wi=
th the optimized coordinates?</div><div class=3D"ydp6cbf278yiv8833962336"><=
br class=3D"ydp6cbf278yiv8833962336"></div><div class=3D"ydp6cbf278yiv88339=
62336">Thanks in advance!</div><div class=3D"ydp6cbf278yiv8833962336"><br c=
lass=3D"ydp6cbf278yiv8833962336"></div><div class=3D"ydp6cbf278yiv883396233=
6">Joe Leonard</div><div class=3D"ydp6cbf278yiv8833962336"><a href=3D"mailt=
o:jleonard42(a)gmail.com" class=3D"ydp6cbf278yiv8833962336" rel=3D"nofollow=
" target=3D"_blank">jleonard42(a)gmail.com</a><br class=3D"ydp6cbf278yiv883=
3962336"><div class=3D"ydp6cbf278yiv8833962336">
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yle=3D"text-indent: 0px;" class=3D"ydp6cbf278yiv8833962336"><div style=3D"t=
ext-indent: 0px;" class=3D"ydp6cbf278yiv8833962336"><div style=3D"color: rg=
b(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: norm=
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olid; text-decoration-color: currentcolor; text-indent: 0px;" class=3D"ydp6=
cbf278yiv8833962336">=E2=80=94</div><div style=3D"text-indent: 0px;" class=
=3D"ydp6cbf278yiv8833962336">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<br=
class=3D"ydp6cbf278yiv8833962336"> -- Matthew 41-45<br class=3D"ydp6=
cbf278yiv8833962336"></div></div></div></div></div></div></div></div></div>=
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