Basis setsΒΆ
Available basis sets are:
- eht
- cndo
- sto-2g
- sto-3g
- sto-6g
- 3-21g
- 4-31g
- 6-31g
- 6-311g
- 6-31g*
- 6-31g**
- 6-311g*
- 6-311g**
- 6-31+g*
- 6-311+g*
- 6-31++g**
- 6-311++g**
- 6-311++g(2d,2p)
- 6-311++g(3df,3pd)
- cc-pvdz
- cc-pvtz
- cc-pvqz
- g94-cc-pvdz
- g94-cc-pvdz-nopt
- aug-cc-pvdz
- aug-cc-pvtz
- aug-cc-pvqz
- dzvp-dft-orbital
- fpga
- df-ahlrichs
- df-demon
- df-dgauss-a1
- df-dgauss-a2
- df-weigend
- cc-pvdz-ri
- def2-svp
- def2-svpd
- def2-tzvp
- def2-tzvpd
- def2-tzvpp
- def2-tzvppd
- def2-qzvp
- def2-qzvpd
- def2-qzvpp
- def2-qzvppd
- poisson-mp2-standard-dz
- poisson-mp2-dz
- g94-poisson-mp2-dz.base