Available functionals and basis sets

In the following sections, we provide lists of the basis sets and density functional theory (DFT) functionals that are available in QDK/Chemistry’s built-in implementations.

Additional features may be available through plugins; see the Plugins documentation for more information.

Available basis sets

The following keywords are supported for the corresponding basis sets:

  • 3-21g

  • 4-31g

  • 5-21g

  • 6-21g

  • 6-31++g

  • 6-31++g*

  • 6-31++g**

  • 6-31++g**-j

  • 6-31+g

  • 6-31+g*

  • 6-31+g*-j

  • 6-31+g**

  • 6-311++g

  • 6-311++g(2d,2p)

  • 6-311++g(3df,3pd)

  • 6-311++g*

  • 6-311++g**

  • 6-311++g**-j

  • 6-311+g

  • 6-311+g(2d,p)

  • 6-311+g*

  • 6-311+g*-j

  • 6-311+g**

  • 6-311g

  • 6-311g(2df,2pd)

  • 6-311g(d,p)

  • 6-311g-j

  • 6-311g*

  • 6-311g**

  • 6-311xxg(d,p)

  • 6-31g

  • 6-31g(2df,p)

  • 6-31g(3df,3pd)

  • 6-31g(d,p)

  • 6-31g-j

  • 6-31g*

  • 6-31g**

  • ano-pv5z

  • ano-pvdz

  • ano-pvqz

  • ano-pvtz

  • ano-r

  • ano-r0

  • ano-r1

  • ano-r2

  • ano-r3

  • ano-rcc

  • ano-rcc-mb

  • ano-rcc-vdz

  • ano-rcc-vdzp

  • ano-rcc-vqzp

  • ano-rcc-vtz

  • ano-rcc-vtzp

  • ano-vt-dz

  • ano-vt-qz

  • ano-vt-tz

  • apr-cc-pv(q+d)z

  • aug-ano-pv5z

  • aug-ano-pvdz

  • aug-ano-pvqz

  • aug-ano-pvtz

  • aug-cc-pcv5z

  • aug-cc-pcvdz

  • aug-cc-pcvqz

  • aug-cc-pcvtz

  • aug-cc-pv(5+d)z

  • aug-cc-pv(d+d)z

  • aug-cc-pv(q+d)z

  • aug-cc-pv(t+d)z

  • aug-cc-pv5z

  • aug-cc-pv5z-pp

  • aug-cc-pv6z

  • aug-cc-pv7z

  • aug-cc-pvdz

  • aug-cc-pvdz-pp

  • aug-cc-pvqz

  • aug-cc-pvqz-pp

  • aug-cc-pvtz

  • aug-cc-pvtz-j

  • aug-cc-pvtz-pp

  • aug-cc-pwcv5z

  • aug-cc-pwcv5z-pp

  • aug-cc-pwcvdz

  • aug-cc-pwcvdz-pp

  • aug-cc-pwcvqz

  • aug-cc-pwcvqz-pp

  • aug-cc-pwcvtz

  • aug-cc-pwcvtz-pp

  • aug-ccx-5z

  • aug-ccx-dz

  • aug-ccx-qz

  • aug-ccx-tz

  • aug-mcc-pv5z

  • aug-mcc-pv6z

  • aug-mcc-pv7z

  • aug-mcc-pv8z

  • aug-mcc-pvqz

  • aug-mcc-pvtz

  • aug-pc-0

  • aug-pc-1

  • aug-pc-2

  • aug-pc-3

  • aug-pc-4

  • aug-pch-1

  • aug-pch-2

  • aug-pch-3

  • aug-pch-4

  • aug-pcj-0

  • aug-pcj-0_2006

  • aug-pcj-1

  • aug-pcj-1_2006

  • aug-pcj-2

  • aug-pcj-2_2006

  • aug-pcj-3

  • aug-pcj-3_2006

  • aug-pcj-4

  • aug-pcj-4_2006

  • aug-pcs-0

  • aug-pcs-1

  • aug-pcs-2

  • aug-pcs-3

  • aug-pcs-4

  • aug-pcseg-0

  • aug-pcseg-1

  • aug-pcseg-2

  • aug-pcseg-3

  • aug-pcseg-4

  • aug-pcsseg-0

  • aug-pcsseg-1

  • aug-pcsseg-2

  • aug-pcsseg-3

  • aug-pcsseg-4

  • aug-pcx-1

  • aug-pcx-2

  • aug-pcx-3

  • aug-pcx-4

  • aug-pv7z

  • aug-seg-cc-pv5z-pp

  • aug-seg-cc-pvdz-pp

  • aug-seg-cc-pvqz-pp

  • aug-seg-cc-pvtz-pp

  • aug-seg-cc-pwcv5z-pp

  • aug-seg-cc-pwcvdz-pp

  • aug-seg-cc-pwcvqz-pp

  • aug-seg-cc-pwcvtz-pp

  • cc-pcv5z

  • cc-pcvdz

  • cc-pcvqz

  • cc-pcvtz

  • cc-pv(5+d)z

  • cc-pv(d+d)z

  • cc-pv(q+d)z

  • cc-pv(t+d)z

  • cc-pv5z

  • cc-pv5z-pp

  • cc-pv6z

  • cc-pv8z

  • cc-pv9z

  • cc-pvdz

  • cc-pvdz(pt/sf/sc)

  • cc-pvdz(seg-opt)

  • cc-pvdz-pp

  • cc-pvqz

  • cc-pvqz(seg-opt)

  • cc-pvqz-pp

  • cc-pvtz

  • cc-pvtz(seg-opt)

  • cc-pvtz-pp

  • cc-pwcv5z

  • cc-pwcv5z-pp

  • cc-pwcvdz

  • cc-pwcvdz-pp

  • cc-pwcvqz

  • cc-pwcvqz-pp

  • cc-pwcvtz

  • cc-pwcvtz-pp

  • ccj-pv5z

  • ccj-pvdz

  • ccj-pvqz

  • ccj-pvtz

  • ccx-5z

  • ccx-dz

  • ccx-qz

  • ccx-tz

  • d-aug-cc-pv5z

  • d-aug-cc-pv6z

  • d-aug-cc-pvdz

  • d-aug-cc-pvqz

  • d-aug-cc-pvtz

  • def2-qzvp

  • def2-qzvpd

  • def2-qzvpp

  • def2-qzvppd

  • def2-sv(p)

  • def2-svp

  • def2-svpd

  • def2-tzvp

  • def2-tzvpd

  • def2-tzvpp

  • def2-tzvppd

  • dgauss-dzvp

  • dgauss-dzvp2

  • dgauss-tzvp

  • lanl08

  • lanl08(d)

  • lanl08(f)

  • lanl08+

  • lanl2dz

  • lanl2dzdp

  • lanl2tz

  • lanl2tz(f)

  • lanl2tz+

  • pv6z

  • pv7z

  • seg-cc-pv5z-pp

  • seg-cc-pvdz-pp

  • seg-cc-pvqz-pp

  • seg-cc-pvtz-pp

  • seg-cc-pwcv5z-pp

  • seg-cc-pwcvdz-pp

  • seg-cc-pwcvqz-pp

  • seg-cc-pwcvtz-pp

  • sto-2g

  • sto-3g

  • sto-3g*

  • sto-4g

  • sto-5g

  • sto-6g

Available DFT functionals

The default DFT implementation in QDK/Chemistry uses gauxc [PWYS+18] and thus also libxc [LSOM18] for the evaluation of DFT functionals. The following keywords are supported for the corresponding functionals:

  • hf

  • svwn3

  • svwn5

  • blyp

  • b3lyp

  • pbe

  • revpbe

  • pbe0

  • scan

  • r2scan

  • r2scanl

  • m062x

  • m06-2x

  • pkzb

  • b97d3zero

  • camb3lyp

  • cam-b3lyp

  • lda

  • m06l

  • m06-l

  • scan0

  • spw92

  • tpss

  • tpssh

  • tpss0

  • vwn3

  • vwn5

  • lrcwpbe

  • lrcwpbeh

  • bp86

  • hse03

  • hse06

  • revb3lyp

  • revpbe0

  • revtpss

  • revtpssh

  • pw91

  • mbeef

  • b3pw91

  • o3lyp

  • olyp

  • opbe

  • mpw1k

  • rpbe

  • b88

  • mpw91

  • rscan

  • tuned-cam-b3lyp

  • tunedcamb3lyp

  • wb97

  • wb97x

  • wb97xd3

  • wb97x-d3

  • lcwpbe

  • lc-wpbe

  • x3lyp

  • xlyp

  • bhandh

  • bmk

  • bp86vwn

  • pw86b95

  • pw86pbe

  • r2scan0

  • r2scanh

  • r2scan50

  • m05

  • m06

  • m08hx

  • m08-hx

  • m08so

  • m08-so

  • m052x

  • m05-2x

  • m06sx

  • m06-sx

  • sogga11x

  • m06hf

  • m06-hf

  • m11

  • mn12l

  • mn12-l

  • mn12sx

  • mn12-sx

  • mn15

  • mn15l

  • mn15-l

  • revm06l

  • revm06-l

  • slater

  • pbeh

  • mpwpw

  • svwn

  • wpbe

Note

Additional functionals and differing names may be available through plugins; see the Plugins documentation for more information.