QuantumChemistry
Basis
Calling Sequence
Description
Options
Examples
basis = string -- standard Gaussian atomic-orbital basis set(s)
The basis option allows certain standard Gaussian atomic-orbital basis sets to be easily requested.
The value of the option must be a string. Note that hyphens can be included in the basis set names.
Mixed basis sets in which a different basis set is requested for each atom type can be specified by a string with the following format: "AtomicSymbol1:BasisSet1;AtomicSymbol2:BasisSet2;AtomicSymbol3:BasisSet3" Note that in a mixed basis set the symbols and basis sets are separated by a colon ":" while the atomic-symbol/basis-set pairs are separated by a semicolon ";". When using a mixed basis set, a basis set must be given for each type of atom in the molecule.
Effective core potentials (ECP), which replace the core electrons with an effective potential, are useful for treating heavier atoms because they decrease the computational cost while including some relativistic effects. ECPs are automatically employed in molecular calculations in the Quantum Chemistry Package for the following ECP-designed basis sets: "bfd_vdz", "bfd_vtz", "bfd_vqz", "bfd_v5z", "cc-pvdz-pp", "cc-pvtz-pp", "cc-pvqz-pp", "cc-pv5z-pp", "crenbl", "crenbs", "def2-svp", "def2-svpd", "def2-tzvp", "def2-tzvpd", "def2-tzvpp", "def2-tzvppd", "def2-qzvp", "def2-qzvpd", "def2-qzvpp", "def2-qzvppd", "lanl08", "lanl2dz", "lanl2tz", "sbkjc", "stuttgart_dz", "stuttgart_rsc", "ccecpaugccpv5z", "ccecpaugccpv6z", "ccecpaugccpvdz", "ccecpaugccpvqz", "ccecpaugccpvtz", "ccecpccpv5z", "ccecpccpv6z", "ccecpccpvdz", "ccecpccpvqz", "ccecpccpvtz", "ccecpheccpv5z", "ccecpheccpv6z", "ccecpheccpvdz", "ccecpheccpvqz", "ccecpheccpvtz", "ccecpheaugccpv5z", "ccecpheaugccpv6z", "ccecpheaugccpvdz", "ccecpheaugccpvqz", "ccecpheaugccpvtz", "ccecpregccpv5z", "ccecpregccpvdz", "ccecpregccpvqz", "ccecpregccpvtz", "ccecpregaugccpv5z", "ccecpregaugccpvdz", "ccecpregaugccpvqz", "ccecpregaugccpvtz"
The basis set can be augmented with ghost atoms. See Ghost Atoms.
The SearchBasisSets command can be used to search for a specific basis set or family of basis sets.
The complete set of possible basis sets are as follows: 321++g* 321++g 321g* 321g 431g 6311++g** 6311++g* 6311++g 6311+g** 6311+g* 6311+g 6311g** 6311g* 6311g 631++g** 631++g* 631++g 631+g** 631+g* 631+g 631g** 631g* 631g adzp ahlrichs ano anoroosdz anoroostz aqzp atzp augccpv5z augccpv5zdk augccpv5zdkh augccpv5zjkfit augccpv5zmp2fit augccpv5zoptri augccpv5zpp augccpvdz augccpvdzdk augccpvdzdkh augccpvdzjkfit augccpvdzoptri augccpvdzpjkfit augccpvdzpp augccpvdzpri augccpvdzri augccpvqz augccpvqzdk augccpvqzdk3 augccpvqzdkh augccpvqzjkfit augccpvqzmp2fit augccpvqzoptri augccpvqzpp augccpvqzri augccpvtz augccpvtzdk augccpvtzdk3 augccpvtzdkh augccpvtzjkfit augccpvtzoptri augccpvtzpp augccpvtzri augccpwcvqzdk augccpwcvqzdk3 augccpwcvtzdk augccpwcvtzdk3 augccpwcvtzmp2fit bfd bfdpp bfdv5z bfdvdz bfdvqz bfdvtz ccpcv6z ccpcvdz ccpcvdzf12optri ccpcvqz ccpcvqzf12optri ccpcvtz ccpcvtzf12optri ccpv5z ccpv5zdk ccpv5zdkh ccpv5zf12 ccpv5zf12rev2 ccpv5zjkfit ccpv5zmp2fit ccpv5zpp ccpv5zri ccpvdz ccpvdzdk ccpvdzdkh ccpvdzf12nz ccpvdzf12optri ccpvdzf12rev2 ccpvdzfit ccpvdzjkfit ccpvdzpp ccpvdzppnr ccpvdzri ccpvqz ccpvqzdk ccpvqzdk3 ccpvqzdkh ccpvqzf12nz ccpvqzf12optri ccpvqzf12rev2 ccpvqzjkfit ccpvqzmp2fit ccpvqzpp ccpvqzri ccpvtz ccpvtzdk ccpvtzdk3 ccpvtzdkh ccpvtzf12nz ccpvtzf12optri ccpvtzf12rev2 ccpvtzfit ccpvtzjkfit ccpvtzpp ccpvtzppnr ccpvtzri ccpwcv5z ccpwcv5zpp ccpwcvdz ccpwcvdzdk ccpwcvdzpp ccpwcvqz ccpwcvqzdk ccpwcvqzdk3 ccpwcvqzpp ccpwcvtz ccpwcvtzdk ccpwcvtzdk3 ccpwcvtzmp2fit ccpwcvtzpp crenbl crenbs def2qzvp def2qzvpd def2qzvpjfit def2qzvpjkfit def2qzvpp def2qzvppd def2qzvppdri def2qzvppjfit def2qzvppjkfit def2qzvppri def2qzvpri def2svp def2svpd def2svpdri def2svpjfit def2svpjkfit def2svpri def2tzvp def2tzvpd def2tzvpdri def2tzvpjfit def2tzvpjkfit def2tzvpp def2tzvppd def2tzvppdri def2tzvppjfit def2tzvppjkfit def2tzvppri def2tzvpri demon dgaussa1cfit dgaussa1xfit dgaussa2cfit dgaussa2xfit dyalldz dyallqz dyalltz dz dzp dzpdk dzpdkh dzpdunning dzvp dzvp2 faegredz heavyaugccpvdzjkfit heavyaugccpvtzjkfit iglo iglo3 lanl08 lanl2dz lanl2tz minao qzp qzpdk qzpdkh roosdz roostz sbkjc sto3g sto6g stuttgart stuttgartdz stuttgartrlc stuttgartrsc tzp tzpdk tzpdkh tzv weigend weigend+etb 321++gs 321gs 631++gs 631+gs 631+gss 6311+gs 6311gs 6311gss 631gs 631gss anorcc augpc0 augpc1 augpc2 augpc3 augpc4 ccpcv5z pc0 pc1 pc2 pc3 pc4 pcseg0 pcseg1 pcseg2 pcseg3 pcseg4 pobtzvp sarcdkh 631++gss 6311++gs 6311++gss 6311+gss ahlrichscfit augccpv5zri augccpvdpdz augccpwcv5z augccpwcv5zdk augccpwcvdz augccpwcvqz augccpwcvtz augpcseg0 augpcseg1 augpcseg2 augpcseg3 augpcseg4 ccecpaugccpv5z ccecpaugccpv6z ccecpaugccpvdz ccecpaugccpvqz ccecpaugccpvtz ccecpccpv5z ccecpccpv6z ccecpccpvdz ccecpccpvqz ccecpccpvtz ccecpheccpv5z ccecpheccpv6z ccecpheccpvdz ccecpheccpvqz ccecpheccpvtz ccecpregccpv5z ccecpregccpvdz ccecpregccpvqz ccecpregccpvtz ccpvdpdz ccpwcv5zdk crystalccpvdz demoncfit pobtzvpp weigendcfit weigendjfit weigendjkfit ccecpheaugccpv5z ccecpheaugccpv6z ccecpheaugccpvdz ccecpheaugccpvqz ccecpheaugccpvtz ccecpregaugccpv5z ccecpregaugccpvdz ccecpregaugccpvqz ccecpregaugccpvtz def2universaljfit def2universaljkfit heavyaugccpvdzri heavyaugccpvtzri
withQuantumChemistry:
A Hartree Fock calculation of molecule O2with a cc-pVDZ basis set;
O2 ≔ O, 0, 0, −0.6, O, 0, 0, 0.6 ; ans ≔ HartreeFockO2 , basis=cc-pvdz;
O2≔O,0,0,−0.60000000,O,0,0,0.60000000
Consider a parametric 2-RDM calculation of the Au atom with an effective core potential (ECP)
gold ≔ Au, 0, 0, 0 ; ans ≔ Parametric2RDMgold , basis=lanl2dz;
gold≔Au,0,0,0
or a parametric 2-RDM calculation of the AuH dimer with a mixed basis set and an ECP on gold
goldH ≔ Au, 0, 0, 0,H,0,0,2 ; ans ≔ Parametric2RDMgoldH , basis=Au:lanl2dz;H:dz;
goldH≔Au,0,0,0,H,0,0,2
See Also
QuantumChemistry SearchBasisSets
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