Dalton interface

DaltonTheory class:

class DaltonTheory:
    def __init__(self, mrccdir=None, filename='mrcc', printlevel=2,
                mrccinput=None, numcores=1):

Keyword	Type	Default value	Details
daltondir	string	None	Path to Dalton directory.
dalton_input	string	None	Dalton input as a multi-line string
numcores	integer	1	Number of CPU cores Dalton will use
filename	string	'dalton'	Name of Dalton inputfile
basis_name	string	None	Name of Dalton basis set.
basis_dir	string	None	Name of basis set directory
pe	Boolean	False	Whether to use polarizable embedding in Dalton.
potfile	string	''	Name of potential file for polarizable embedding option.
printlevel	integer	2	Printlevel
label	string	None	Optional label for object

Example:

from ash import *

#Add coordinates to fragment
HF_frag=Fragment(xyzfile="hf.xyz", charge=0, mult=1)

#Defining DaltonTheory object
input_string="""
**DALTON
.RUN RESPONSE
.DIRECT
**WAVE FUNCTIONS
.DFT
CAMB3LYP
**RESPONSE
.TDA
*LINEAR
.SINGLE RESIDUE
.ROOTS
5
**END OF
"""
Daltonobject = DaltonTheory(daltondir="/path/to/daltondir",dalton_input=input_string)

#Running single-point job
result=Singlepoint(theory=Daltonobject,fragment=frag)