From owner-chemistry@ccl.net Wed Oct 18 03:35:00 2023 From: "POONAM SANDIP PARKAR poonamparkar72:+:gmail.com" To: CCL Subject: CCL:G: ORCA BASIS SET QUEARY Message-Id: <-55024-231018033349-15761-NdopeChUVFi4TjkXX+YN4w|a|server.ccl.net> X-Original-From: "POONAM SANDIP PARKAR" Date: Wed, 18 Oct 2023 03:33:48 -0400 Sent to CCL by: "POONAM SANDIP PARKAR" [poonamparkar72||gmail.com] I want to give different basis sets for different atoms in my calculation. I have tried one example of one system having carbon and titanium atoms. I have tried his example with different inputs as follows but every time I get an incorrect energy value. Please help me in this regard. The actual energy value is about -887.30 which is verified by Gaussian software but using the following inputs I am getting a value in the range of -95.3. Input 1: ! wB97X-D3 opt 6-311++g(d,p) Freq %MaxCore 12000 %geom maxIter 2000 end %scf maxIter 6000 end %basis NewECP Ti " SDD " end end %pal nprocs 4 end * xyz 0 1 Ti 1.18341 -0.08521 -0.04664 C 3.32835 -0.08521 -0.04664 * Input2: ! wB97X-D3 opt Freq %MaxCore 12000 %geom maxIter 2000 end %scf maxIter 6000 end %pal nprocs 4 end * xyz 0 1 Ti 1.18341 -0.08521 -0.04664 NewECP "SDD" end C 3.32835 -0.08521 -0.04664 NewGTO "6-311++g(d,p)" end * Input 3: ! wB97X-D3 opt Freq %MaxCore 12000 %geom maxIter 2000 end %scf maxIter 6000 end %basis NewGTO C " 6-311++g(d,p) " end NewECP Ti " SDD " end end %pal nprocs 4 end * xyz 0 1 Ti 1.18341 -0.08521 -0.04664 C 3.32835 -0.08521 -0.04664 * Input 4: ! wB97X-D3 opt Freq %MaxCore 12000 %geom maxIter 2000 end %scf maxIter 6000 end %basis Basis " 6-311++g(d,p) " NewECP Ti " SDD " end end %pal nprocs 4 end * xyz 0 1 Ti 1.18341 -0.08521 -0.04664 C 3.32835 -0.08521 -0.04664 * From owner-chemistry@ccl.net Wed Oct 18 05:55:01 2023 From: "David Shobe shobedavid.:.gmail.com" To: CCL Subject: CCL:G: ORCA BASIS SET QUEARY Message-Id: <-55025-231018055350-19830-GznWHcDdGBS3KCHDUm43wA!^!server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000fcefcf0607fa9c8d" Date: Wed, 18 Oct 2023 04:53:25 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid .. gmail.com] --000000000000fcefcf0607fa9c8d Content-Type: text/plain; charset="UTF-8" I'm not as familiar with ORCA syntax, but are you giving Ti a basis set or are you only giving Ti an ECP only? Maybe you need NewGTO for Ti also. Best regards, --David Shobe On Wed, Oct 18, 2023, 4:08 AM POONAM SANDIP PARKAR poonamparkar72:+: gmail.com wrote: > > Sent to CCL by: "POONAM SANDIP PARKAR" [poonamparkar72||gmail.com] > I want to give different basis sets for different atoms in my calculation. > I > have tried one example of one system having carbon and titanium atoms. I > have > tried his example with different inputs as follows but every time I get an > incorrect energy value. Please help me in this regard. The actual energy > value is about -887.30 which is verified by Gaussian software but using > the > following inputs I am getting a value in the range of -95.3. > Input 1: > ! wB97X-D3 opt 6-311++g(d,p) Freq > %MaxCore 12000 > %geom > maxIter 2000 > end > %scf > maxIter 6000 > end > %basis > NewECP Ti " SDD " end > end > %pal > nprocs 4 > end > * xyz 0 1 > Ti 1.18341 -0.08521 -0.04664 > C 3.32835 -0.08521 -0.04664 > * > > Input2: > ! wB97X-D3 opt Freq > %MaxCore 12000 > %geom > maxIter 2000 > end > %scf > maxIter 6000 > end > %pal > nprocs 4 > end > * xyz 0 1 > Ti 1.18341 -0.08521 -0.04664 > NewECP > "SDD" > end > C 3.32835 -0.08521 -0.04664 > NewGTO > "6-311++g(d,p)" > end > * > Input 3: > ! wB97X-D3 opt Freq > %MaxCore 12000 > %geom > maxIter 2000 > end > %scf > maxIter 6000 > end > %basis > NewGTO C " 6-311++g(d,p) " end > NewECP Ti " SDD " end > end > %pal > nprocs 4 > end > * xyz 0 1 > Ti 1.18341 -0.08521 -0.04664 > C 3.32835 -0.08521 -0.04664 > * > Input 4: > ! wB97X-D3 opt Freq > > %MaxCore 12000 > %geom > maxIter 2000 > end > %scf > maxIter 6000 > end > %basis > Basis " 6-311++g(d,p) " > NewECP Ti " SDD " end > end > %pal > nprocs 4 > end > * xyz 0 1 > Ti 1.18341 -0.08521 -0.04664 > C 3.32835 -0.08521 -0.04664 > *> > > --000000000000fcefcf0607fa9c8d Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I'm not as familiar with ORCA syntax, but are you giv= ing Ti a basis set or are you only giving Ti an ECP only? Maybe you need Ne= wGTO for Ti also.

Best regards= ,
--David Shobe


On = Wed, Oct 18, 2023, 4:08 AM POONAM SANDIP PARKAR poonamparkar72:+:gmail.com <<= a href=3D"mailto:owner-chemistry%%ccl.net" target=3D"_blank" rel=3D"noreferr= er">owner-chemistry%%ccl.net> wrote:

Sent to CCL by: "POONAM SANDIP PARKAR" [poonamparkar72||gmail.com]
I want to give different basis sets for different atoms in my calculation. = I
have tried one example of one system having carbon and titanium atoms. I ha= ve
tried his example with different inputs as follows but every time I get an =
incorrect energy value. Please help me in this regard. The actual energy value is about -887.30 which is verified by Gaussian software but using the=
following inputs I am getting a value in the range of -95.3.
Input 1:
! wB97X-D3 opt 6-311++g(d,p) Freq
%MaxCore 12000
%geom
=C2=A0 =C2=A0maxIter 2000
end
%scf
=C2=A0 =C2=A0maxIter 6000
end
%basis
=C2=A0 =C2=A0 =C2=A0 =C2=A0 NewECP Ti " SDD " end=C2=A0 =C2=A0 end
%pal
=C2=A0 =C2=A0nprocs 4
end=C2=A0
* xyz 0 1
=C2=A0 Ti=C2=A0 =C2=A0 =C2=A0 =C2=A0 1.18341=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.0= 8521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
=C2=A0 =C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 3.32835=C2=A0 =C2=A0 =C2=A0 =C2= =A0-0.08521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
*

Input2:
! wB97X-D3 opt Freq
%MaxCore 12000
%geom
=C2=A0 =C2=A0maxIter 2000
end
%scf
=C2=A0 =C2=A0maxIter 6000
end
%pal
=C2=A0 =C2=A0nprocs 4
end=C2=A0
* xyz 0 1
=C2=A0 Ti=C2=A0 =C2=A0 =C2=A0 =C2=A0 1.18341=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.0= 8521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
=C2=A0 =C2=A0NewECP
=C2=A0 =C2=A0 =C2=A0 =C2=A0 "SDD"
=C2=A0 =C2=A0end
=C2=A0 =C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 3.32835=C2=A0 =C2=A0 =C2=A0 =C2= =A0-0.08521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
=C2=A0 =C2=A0NewGTO
=C2=A0 =C2=A0 =C2=A0 =C2=A0 "6-311++g(d,p)"
=C2=A0 =C2=A0 end
*
Input 3:
! wB97X-D3 opt Freq
%MaxCore 12000
%geom
=C2=A0 =C2=A0maxIter 2000
end
%scf
=C2=A0 =C2=A0maxIter 6000
end
%basis
=C2=A0 =C2=A0 =C2=A0 =C2=A0 NewGTO C " 6-311++g(d,p) " end
=C2=A0 =C2=A0 =C2=A0 =C2=A0 NewECP Ti " SDD " end=C2=A0 =C2=A0 end
%pal
=C2=A0 =C2=A0nprocs 4
end=C2=A0
* xyz 0 1
=C2=A0 Ti=C2=A0 =C2=A0 =C2=A0 =C2=A0 1.18341=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.0= 8521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
=C2=A0 =C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 3.32835=C2=A0 =C2=A0 =C2=A0 =C2= =A0-0.08521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
*
Input 4:
! wB97X-D3 opt Freq

%MaxCore 12000
%geom
=C2=A0 =C2=A0maxIter 2000
end
%scf
=C2=A0 =C2=A0maxIter 6000
end
%basis
=C2=A0 =C2=A0 =C2=A0 =C2=A0 Basis " 6-311++g(d,p) "
=C2=A0 =C2=A0 =C2=A0 =C2=A0 NewECP Ti " SDD " end=C2=A0 =C2=A0 end
%pal
=C2=A0 =C2=A0nprocs 4
end=C2=A0
* xyz 0 1
=C2=A0 Ti=C2=A0 =C2=A0 =C2=A0 =C2=A0 1.18341=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.0= 8521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
=C2=A0 =C2=A0C=C2=A0 =C2=A0 =C2=A0 =C2=A0 3.32835=C2=A0 =C2=A0 =C2=A0 =C2= =A0-0.08521=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.04664
*



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--000000000000fcefcf0607fa9c8d-- From owner-chemistry@ccl.net Wed Oct 18 06:29:01 2023 From: "Susi Lehtola susi.lehtola _ alumni.helsinki.fi" To: CCL Subject: CCL:G: ORCA BASIS SET QUEARY Message-Id: <-55026-231018061512-25308-RsQFORquPNb7LY23yMSgng#,#server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Date: Wed, 18 Oct 2023 13:14:55 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola~!~alumni.helsinki.fi] On 10/18/23 10:33, POONAM SANDIP PARKAR poonamparkar72:+:gmail.com wrote: > > Sent to CCL by: "POONAM SANDIP PARKAR" [poonamparkar72||gmail.com] > I want to give different basis sets for different atoms in my calculation. I > have tried one example of one system having carbon and titanium atoms. I have > tried his example with different inputs as follows but every time I get an > incorrect energy value. Please help me in this regard. The actual energy > value is about -887.30 which is verified by Gaussian software but using the > following inputs I am getting a value in the range of -95.3. > Input 1: > ! wB97X-D3 opt 6-311++g(d,p) Freq There is no 6-311++G(d,p) basis for transition metals. Let sleeping dogs lie. Use a modern basis set like def2-SVP or def2-TZVP which covers the whole periodic table, instead. -- ------------------------------------------------------------------------------ Mr. Susi Lehtola, PhD Academy of Finland research fellow susi.lehtola*o*helsinki.fi Associate professor, computational chemistry http://susilehtola.github.io/ University of Helsinki, Finland ------------------------------------------------------------------------------ Susi Lehtola, FT akatemiatutkija susi.lehtola*o*helsinki.fi dosentti, laskennallinen kemia http://susilehtola.github.io/ Helsingin yliopisto ------------------------------------------------------------------------------