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What are the differences between the basis set of 6-311G** and...
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Meg Osterby
What are the differences between the basis set of 6-311G** and...
Try https://www.basissetexchange.org/ ... don't forget to quote them when you use their MO-BS catalogue and references therein as per MO-BS. Calculating & testing MO-BSs is not a cakewalk.
Try https://www.basissetexchange.org/ ... don't forget to quote them when you use their MO-BS catalogue and references therein as per MO-BS. Calculating & testing MO-BSs is not a cakewalk.
The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
cc-pvtz is a dunning's correlation consistent basis set (triple zeta) which has redundant function removed and has been rotated in order to increase computational efficiency . in this basis set polarization function included in definition (in contrast 6-311g) .The correlation energy can be calculated better than the 6-311G** via cc-pvtz and the primitive Gaussian number for cc-pvtz is larger than 6-311g**.
cc-pvtz is a dunning's correlation consistent basis set (triple zeta) which has redundant function removed and has been rotated in order to increase computational efficiency . in this basis set polarization function included in definition (in contrast 6-311g) .The correlation energy can be calculated better than the 6-311G** via cc-pvtz and the primitive Gaussian number for cc-pvtz is larger than 6-311g**.
The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
Try
https://www.basissetexchange.org/
... don't forget to quote them when you use their MO-BS catalogue and references therein as per MO-BS. Calculating & testing MO-BSs is not a cakewalk.
Try
https://www.basissetexchange.org/
... don't forget to quote them when you use their MO-BS catalogue and references therein as per MO-BS. Calculating & testing MO-BSs is not a cakewalk.
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Don't hesitate to contact me for any further discussion
Don't hesitate to contact me for any further discussion
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m_monajjemi@srbiau.ac.ir
m_monajjemi@srbiau.ac.ir
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Thanks
Thanks
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The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
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Please have a look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 and the books referenced therein to get reasonable overview of the problem.
Please have a look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 and the books referenced therein to get reasonable overview of the problem.
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https://gaussian.com/basissets/
https://gaussian.com/basissets/
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Can anyone tell me where to find the aug-cc-pVTZ-PP/RI for Iodine atom. For the same atom, aug-cc-pVTZ-PP/JK is also desired.
Can anyone tell me where to find the aug-cc-pVTZ-PP/RI for Iodine atom. For the same atom, aug-cc-pVTZ-PP/JK is also desired.
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Did you run any calculations with cc-pvtz, cc-pvDz, cc-pvqz and cc-pv5z with Casscf method ?
Did you run any calculations with cc-pvtz, cc-pvDz, cc-pvqz and cc-pv5z with Casscf method ?
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cc-pvtz is a dunning's correlation consistent basis set (triple zeta) which has redundant function removed and has been rotated in order to increase computational efficiency . in this basis set polarization function included in definition (in contrast 6-311g) .The correlation energy can be calculated better than the 6-311G** via cc-pvtz and the primitive Gaussian number for cc-pvtz is larger than 6-311g**.
cc-pvtz is a dunning's correlation consistent basis set (triple zeta) which has redundant function removed and has been rotated in order to increase computational efficiency . in this basis set polarization function included in definition (in contrast 6-311g) .The correlation energy can be calculated better than the 6-311G** via cc-pvtz and the primitive Gaussian number for cc-pvtz is larger than 6-311g**.
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The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
The cc-pvTZ basis set is a much larger basis set - more functions per atom - than 6-311G**. For example, for C, 6-311G** has 1 1s function, 3 2s functions, 9 2p functions (3 sets of 3), and 5 3d functions for a total of 18 basis functions. With cc-pvTZ, the specification is 4 1s functions, 3 sets (of 3 each) of 2p functions, 2 sets (of 5 each) 3d functions, and 1 set (of 7) 4f functions, for a total of 30 basis functions. The larger the basis set for a given type of calculation (HF, for example), the lower the variational energy. Also look at http://en.wikipedia.org/wiki/Basis_set_%28chemistry%29 as noted before for more help.
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