header ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Orca log |
| id | header |
| name | Orca header |
| pattern | \s+\*\s+O\s+R\s+C\s+A\s+\*\s* |
| endPattern | \s*INPUT\sFILE\s* |
| endOffset | -1 |
| xml:base | header.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
Input ​
*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,####,
## ## ## ,#' ## #' '# #' #' '#
## ## ####### ## ,######, #####, # #
'#, ,#' ## ## '#, ,#' ,# #, #, # #, ,#
'#######' ## ## '#######' #' '# '####' # '####'
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
...
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: your system is open-shell and RHF/RKS was chosen
===> : WILL SWITCH to UHF/UKS
INFO : Checking CIS options ...
WARNING: CIS/ROCIS methods need fully converged wavefunctions
===> : Setting SCFConvForced true
You can overwrite this default with %scf ConvForced false
================================================================================
INPUT FILE
Output text ​
xml
<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>Template definition ​
xml
<templateList> <template id="program" pattern="\s+Program\sVersion.*" endPattern=".*"> <record>\s*Program\sVersion{A,cc:programVersion}-{X,cc:programSubversion}-</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list" />