EmpiricalDispersion class#

class AaronTools.theory.EmpiricalDispersion(name)#

try to keep emerpical dispersion keywords and settings consistent across file types

__init__(name)#

name can be (availability may vary):

  • Grimme D2 (or D2, -D2, GD2)

  • Zero-damped Grimme D3 (or D3, -D3, GD3)

  • Becke-Johnson damped Grimme D3 (or D3BJ, -D3BJ, GD3BJ)

  • Becke-Johnson damped modified Grimme D3 (or B3MBJ, -D3MBJ)

  • Petersson-Frisch (or PFD)

  • Grimme D4 (or D4, -D4, GD4)

  • Chai & Head-Gordon (or CHG, -CHG)

  • Nonlocal Approximation (or NL, NLA, -NL)

  • Pernal, Podeszwa, Patkowski, & Szalewicz (or DAS2009, -DAS2009)

  • Podeszwa, Katarzyna, Patkowski, & Szalewicz (or DAS2010, -DAS2010)

  • Coupled-Cluster Doubles (or CCD)

  • Řezác, Greenwell, & Beran (or DMP2)

  • Coupled-Cluster Doubles + Řezác, Greenwell, & Beran (or (CCD)DMP2)

or simply the keyword for the input file type you are using

get_gaussian()#

Acceptable dispersion methods for Gaussian are:

  • Grimme D2

  • Grimme D3

  • Becke-Johnson damped Grimme D3

  • Petersson-Frisch

Dispersion methods available in other software that will be modified are:

  • Grimme D4

  • undampened Grimme D3

get_orca()#

Acceptable keywords for ORCA are:

  • Grimme D2

  • Zero-damped Grimme D3

  • Becke-Johnson damped Grimme D3

  • Grimme D4

get_psi4()#

Acceptable keywords for Psi4 are:

  • Grimme D1

  • Grimme D2

  • Zero-damped Grimme D3

  • Becke-Johnson damped Grimme D3

  • Chai & Head-Gordon

  • Nonlocal Approximation

  • Pernal, Podeszwa, Patkowski, & Szalewicz

  • Podeszwa, Katarzyna, Patkowski, & Szalewicz

  • Řezác, Greenwell, & Beran

get_qchem()#

Acceptable keywords for QChem are:

  • Grimme D2

  • Modified Zero-damped Grimme D3

  • Zero-damped Grimme D3

  • Becke-Johnson damped Grimme D3

  • Becke-Johnson damped modified Grimme D3

  • Chai & Head-Gordon