CCL:G: ORCA BASIS SET QUEARY

From: David Shobe <shobedavid]=[gmail.com>
Subject: CCL:G: ORCA BASIS SET QUEARY
Date: Wed, 18 Oct 2023 04:53:25 -0500
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 <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
 > 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
 > *>
 >
 >