From owner-chemistry $#at#$ ccl.net Tue Mar 14 21:43:00 2017
From: "Norrby, Per-Ola Per-Ola.Norrby _ astrazeneca.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09
Message-Id: <-52695-170314170158-9183-v/NhoYU2a8EIXk12hwXZvA^^^server.ccl.net>
X-Original-From: "Norrby, Per-Ola" <Per-Ola.Norrby_+_astrazeneca.com>
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Date: Tue, 14 Mar 2017 21:01:50 +0000
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Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com]
LANL2DZ is an ECP basis set, but you didn't specify the ECP part, so it's missing the core electrons. I think you can use GENECP instead of GEN, and a few extra lines for the LANL2DZ ECP.

/Per-Ola

Sent from my iPhone

> On 14 Mar 2017, at 20:38, Nicolas Domancich syn811**hotmail.com <owner-chemistry|*|ccl.net> wrote:
>
>
> Sent to CCL by: "Nicolas  Domancich" [syn811||hotmail.com]
> Hello everyone.
>
> I'm having the following issue with HI:
>
>
> There are     7 symmetry adapted basis functions of A1  symmetry.
> There are     0 symmetry adapted basis functions of A2  symmetry.
> There are     3 symmetry adapted basis functions of B1  symmetry.
> There are     3 symmetry adapted basis functions of B2  symmetry.
> Integral buffers will be    262144 words long.
> Raffenetti 2 integral format.
> Two-electron integral symmetry is turned on.
> There are  27 occupied orbitals but only  13 basis functions!
> Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24
> 2017.
>
>
> Here is the input file that Im using:
>
>
> %nproc=4
> %chk=HI
> %mem=1400MB
> # B3LYP/gen opt=z-matrix SCF(conver=8) gfinput
>
> H I
>
> 0 1
> H 0 x1 y1 z1
> I 0 x2 y2 z2
> Variables:
> x1 0.0
> y1 0.0
> z1 0.0
> x2 0.0
> y2 0.0
> z2 1.6
>
> H 0
> 6-31G**
> ****
> I 0
> lanl2dz
> ****
>
>
> What do you think is happening? Thanks for the help.
> Nicolas>      https://clicktime.symantec.com/a/1/L_Fyd4lwYqCc8tesybjDyTxzKP9azogs7Gvi7aZVg1M=?d=ZZowufeQo4CZQeOUNeV1UuANzpQw9lz_COFu6zW6e0mFWyXdlZ2Ga9zqPqYmfpayogk81aCNg5lkzTWom7_G3EwR9yFCw-x7Cl1OYq4_qsWczRV7gvlNVHpt_FIXFShrAMBiaQ1qcwUKZodKzGVfF0ObjkDL0SChw6QP586TmcnraUUAELFZA5pdnMYmJE-TmT4bdeS3-u79sjyaQ8jc2O1eC547j4ECYKURt55CEudY0EDKjvrsxXXBpKpEWqI941iY_8x0GN5gzEX6G8TOS4AGoLOTBEuxJRCgLH7cSZXQPZN9g0THNgYoZ-jyTcdTUcexe9gU15bLe0vXcu5BSkNPrEgeETWpl1gaimyBNMpKpFhd78IcGA5YPM3x8eT0BMlCpKPrpAIfik1HGF0yq9JmthCLTruwyxBNvsmK8kWVh8jOgZyfFrkoPdpfK85gWJUo1z707XPOkVgnCfKqDh0%3D&u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message>      https://clicktime.symantec.com/a/1/L_Fyd4lwYqCc8tesybjDyTxzKP9azogs7Gvi7aZVg1M=?d=ZZowufeQo4CZQeOUNeV1UuANzpQw9lz_COFu6zW6e0mFWyXdlZ2Ga9zqPqYmfpayogk81aCNg5lkzTWom7_G3EwR9yFCw-x7Cl1OYq4_qsWczRV7gvlNVHpt_FIXFShrAMBiaQ1qcwUKZodKzGVfF0ObjkDL0SChw6QP586TmcnraUUAELFZA5pdnMYmJE-TmT4bdeS3-u79sjyaQ8jc2O1eC547j4ECYKURt55CEudY0EDKjvrsxXXBpKpEWqI941iY_8x0GN5gzEX6G8TOS4AGoLOTBEuxJRCgLH7cSZXQPZN9g0THNgYoZ-jyTcdTUcexe9gU15bLe0vXcu5BSkNPrEgeETWpl1gaimyBNMpKpFhd78IcGA5YPM3x8eT0BMlCpKPrpAIfik1HGF0yq9JmthCLTruwyxBNvsmK8kWVh8jOgZyfFrkoPdpfK85gWJUo1z707XPOkVgnCfKqDh0%3D&u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message>      https://clicktime.symantec.com/a/1/1St3kr6kYj8xFvHJAe6RLf_HCtvklMhbhTFGMl0CMP8=?d=ZZowufeQo4CZQeOUNeV1UuANzpQw9lz_COFu6zW6e0mFWyXdlZ2Ga9zqPqYmfpayogk81aCNg5lkzTWom7_G3EwR9yFCw-x7Cl1OYq4_qsWczRV7gvlNVHpt_FIXFShrAMBiaQ1qcwUKZodKzGVfF0ObjkDL0SChw6QP586TmcnraUUAELFZA5pdnMYmJE-TmT4bdeS3-u79sjyaQ8jc2O1eC547j4ECYKURt55CEudY0EDKjvrsxXXBpKpEWqI941iY_8x0GN5gzEX6G8TOS4AGoLOTBEuxJRCgLH7cSZXQPZN9g0THNgYoZ-jyTcdTUcexe9gU15bLe0vXcu5BSkNPrEgeETWpl1gaimyBNMpKpFhd78IcGA5YPM3x8eT0BMlCpKPrpAIfik1HGF0yq9JmthCLTruwyxBNvsmK8kWVh8jOgZyfFrkoPdpfK85gWJUo1z707XPOkVgnCfKqDh0%3D&u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsub_unsub.shtml
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