header

Table 443. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idheader
nameOrca header
pattern\s+\*\s+O\s+R\s+C\s+A\s+\*\s*
endPattern\s*INPUT\sFILE\s*
endOffset-1
xml:baseheader.xml


Input. 


                                 *****************
                                 * O   R   C   A *
                                 *****************

           --- An Ab Initio, DFT and Semiempirical electronic structure package ---

                  ######################################################
                  #                        -***-                       #
                  #  Department of molecular theory and spectroscopy   #
                  #              Directorship: Frank Neese             #
                  #   Max Planck Institute for Bioinorganic Chemistry  #
                  #                  D-45470 Muelheim/Ruhr             #
                  #                       Germany                      #
                  #                                                    #
                  #                  All rights reserved               #
                  #                        -***-                       #
                  ######################################################


                         Program Version 2.9.0 -  RELEASE  -


 With contributions from (in alphabetic order):
   Ute Becker             : Parallelization
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Dimitrios Liakos       : Parallel MDCI
   Robert Izsak           : Overlap fitted RIJCOSX
   Christian Kollmar      : KDIIS, orbital optimized coupled pair methods, Brueckner methods
   Simone Kossmann        : Meta GGA functionals, improved MP2 methods
   Taras Petrenko         : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS
   Christoph Reimann      : Effective Core Potentials
   Michael Roemelt        : Restricted open shell CI
   Christoph Riplinger    : Improved optimizer, TS searches, QM/MM
   Barbara Sandhoefer     : DKH, picture change effects
   Igor Schapiro          : Molecular dynamics
   Kantharuban Sivalingam : CASSCF and multireference perturbation theory
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several collegues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme                                : VdW corrections, initial TS optimization
                                                  and many helpful discussions
   Ed Valeev                                    : LibInt (2-el integral package), F12 methods
   Andreas Klamt, Michael Diedenhofen           : otool_cosmo (COSMO solvation model)
   Frank Weinhold                               : gennbo (NPA and NBO analysis)


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

Your calculation utilizes the basis: Ahlrichs-VDZ
Cite in your paper:
H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).



*****************************************
The coordinations will be read from file: ete.xyz
*****************************************


================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================
Now building the actual basis set


INFO   : the flag for use of LIBINT has been found!

================================================================================
                                       INPUT FILE
    

Output text. 

<comment class="example.output" id="header">
	   <module cmlx:templateRef="header">
	      <module cmlx:templateRef="program">
	         <scalar dataType="xsd:string" dictRef="cc:programVersion">2.9.0</scalar>
	         <scalar dataType="xsd:string" dictRef="cc:programSubversion">RELEASE</scalar>
	      </module>
   		</module>
	</comment>