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