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- Last login: Tue Mar 31 13:35:57 on ttys001
- MacBook-Pro-katya:~ KatyaGonchar$ orca
- This program requires the name of a parameterfile as argument
- For example ORCA TEST.INP
- MacBook-Pro-katya:~ KatyaGonchar$ cd Desktop
- MacBook-Pro-katya:Desktop KatyaGonchar$ orca 1.input
- *****************
- * O R C A *
- *****************
- --- An Ab Initio, DFT and Semiempirical electronic structure package ---
- #######################################################
- # -***- #
- # Department of theory and spectroscopy #
- # Directorship: Frank Neese #
- # Max Planck Institute fuer Kohlenforschung #
- # Kaiser Wilhelm Platz 1 #
- # D-45470 Muelheim/Ruhr #
- # Germany #
- # #
- # All rights reserved #
- # -***- #
- #######################################################
- Program Version 4.2.0 - RELEASE -
- With contributions from (in alphabetic order):
- Daniel Aravena : Magnetic Suceptibility
- Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
- Alexander A. Auer : GIAO ZORA, VPT2
- Ute Becker : Parallelization
- Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED
- Martin Brehm : Molecular dynamics
- Dmytro Bykov : SCF Hessian
- Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
- Dipayan Datta : RHF DLPNO-CCSD density
- Achintya Kumar Dutta : EOM-CC, STEOM-CC
- Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
- Miquel Garcia : C-PCM Hessian, Gaussian charge scheme
- Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
- Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
- Benjamin Helmich-Paris : CASSCF linear response (MC-RPA)
- Lee Huntington : MR-EOM, pCC
- Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
- Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
- Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
- Martin Krupicka : AUTO-CI
- Lucas Lang : DCDCAS
- Dagmar Lenk : GEPOL surface, SMD
- Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
- Dimitrios Manganas : Further ROCIS development; embedding schemes
- Dimitrios Pantazis : SARC Basis sets
- Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
- Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
- Christoph Reimann : Effective Core Potentials
- Marius Retegan : Local ZFS, SOC
- Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
- Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
- Michael Roemelt : Original ROCIS implementation
- Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
- Barbara Sandhoefer : DKH picture change effects
- Avijit Sen : IP-ROCIS
- Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
- Bernardo de Souza : ESD, SOC TD-DFT
- Georgi Stoychev : AutoAux, RI-MP2 NMR
- Willem Van den Heuvel : Paramagnetic NMR
- Boris Wezisla : Elementary symmetry handling
- Frank Wennmohs : Technical directorship
- We gratefully acknowledge several colleagues who have allowed us to
- interface, adapt or use parts of their codes:
- Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
- C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
- Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
- Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
- Ulf Ekstrom : XCFun DFT Library
- Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
- Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
- Jiri Pittner, Ondrej Demel : Mk-CCSD
- Frank Weinhold : gennbo (NPA and NBO analysis)
- Christopher J. Cramer and Donald G. Truhlar : smd solvation model
- Lars Goerigk : TD-DFT with DH, B97 family of functionals
- V. Asgeirsson, H. Jonsson : NEB implementation
- FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization
- S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
- Your calculation uses the libint2 library for the computation of 2-el integrals
- For citations please refer to: http://libint.valeyev.net
- Your ORCA version has been built with support for libXC version: 4.2.3
- For citations please refer to: https://tddft.org/programs/libxc/
- This ORCA versions uses:
- CBLAS interface : Fast vector & matrix operations
- LAPACKE interface : Fast linear algebra routines
- SCALAPACK package : Parallel linear algebra routines
- [file orca_main/run.cpp, line 9893]: Cannot open input file: 1.input
- [file orca_main/run.cpp, line 9893]: Cannot open input file: 1.input
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