module

Table of Contents

title
ricc2
atomcoord
population.analysis
populations
spin.density
basisset
symmetry
ground.state
orbitals
excitation
totalroots
cosmo
electrostatic.moments
molecular.orbitals
restricted.orbitals
unrestricted.orbitals
molecular.orbitals.statistics
s2
convergence.info
nuclear.repulsion
energy
zero.point.energy
fit.pointcharges

Table 449. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idmodule
nameGeneric module capturing template
pattern\s{20,}(this\sis\s*)?\w\s\w\s\w\s.*
endPattern\s*\*\*\*\*\s*\w*\s:\sall\sdone\s*\*\*\*\*.*
endOffset1
repeat*
xml:basemodule.xml


Comment. 

	                              R I C C 2 - PROGRAM

                          the quantum chemistry groups
                             at the universities in
                           Karlsruhe, Bochum > Mainz
                                   Germany

...
   ****  ricc2 : all done  ****
	

Comment. 

	                           this is S T A T P T


                     hessian and coordinate update for
                          stationary point search

                     by barbara unterreiner, marek sierka,
                           and reinhart ahlrichs

                          quantum chemistry group
                          universitaet  karlsruhe
                                  germany

...
   ****  statpt : all done  ****
	

Comment. 

	
                                 r d g r a d

                          gradient for ridft program

                        by K.Eichkorn, O.Treutler, H.Oehm,
                             M.Haeser and R.Ahlrichs
                  (Chemical Physics Letters 242 (1995) 652-660)
                    parallel version: M.v.Arnim  &  R.Ahlrichs
                            quantum chemistry group
                             university  karlsruhe
                                   germany

	...
  ****  rdgrad : all done  ****