turbomole.control

Table of Contents

atoms
methods
vibrations
normal
spectrum
dispersion
soes
parameters
orbitals.control
restrictedorbitals
unrestrictedorbitals

Table 507. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole control file
idturbomole.control
nameTurbomole control file
xml:basetopTemplate.xml


Comment. 

		
$symmetry c1
$atoms
fe 1                                                                           \
   basis =fe def2-SV(P)
n  2-7                                                                         \
   basis =n def2-SV(P)
h  8-31                                                                        \
   basis =h def2-SV(P)
c  32-61                                                                       \
   basis =c def2-SV(P)
$soes
a  4
#
# NumForce insertion:
#
$scfconv 8
$drvopt
   frequency analysis only nofreeze
$hessian  file=hessian
$dipgrad  file=dipgrad
$grad  file=gradient
#
# end of NumForce insertion.
#
$title
Fe(bipy)3 MLCT
$operating system unix
	...