Köhn, Andreas: search on Z-Library

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1

Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory

Hanauer, Matthias, Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 633 KB

english, 2012

2

The Triplet Excimer of Naphthalene: A Model System for Triplet−Triplet Interactions and Its Spectral Properties

Pabst, Mathias, Lunkenheimer, Bernd, Köhn, Andreas

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 2.84 MB

english, 2011

3

Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations

Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 233 KB

english, 2010

4

Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation

Köhn, Andreas, Hättig, Christof

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 414 KB

english, 2003

5

Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies

Fückel, Burkhard, Köhn, Andreas, Harding, Michael E., Diezemann, Gregor, Hinze, Gerald, Basché, Thomas, Gauss, Jürgen

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 891 KB

english, 2008

6

Photodissociation spectroscopy of Ag[sub 4][sup +](N[sub 2])[sub m], m=0–4

Schooss, Detlef, Gilb, Stefan, Kaller, Julian, Kappes, Manfred M., Furche, Filipp, Köhn, Andreas, May, Klaus, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 586 KB

english, 2000

7

A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory

Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 566 KB

english, 2009

8

Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit

Köhn, Andreas, Olsen, Jeppe

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 216 KB

english, 2005

9

Two-Dimensional-Hexagonal Periodic Mesoporous Polymer Resin Thin Films by Soft Templating

Schuster, Jörg, Köhn, Ralf, Keilbach, Andreas, Döblinger, Markus, Amenitsch, Heinz, Bein, Thomas

Journal:

Chemistry of Materials

Year:

2009

Language:

english

File:

PDF, 3.17 MB

english, 2009

10

First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis

Hättig, Christof, Köhn, Andreas, Hald, Kasper

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 339 KB

english, 2002

11

Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model

Pabst, Mathias, Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 188 KB

english, 2008

12

Towards the Hartree–Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set

Köhn, Andreas, Tew, David P.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 379 KB

english, 2010

13

Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence

Köhn, Andreas, Richings, Gareth W., Tew, David P.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 423 KB

english, 2008

14

Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly

Hanauer, Matthias, Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 819 KB

english, 2011

15

Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3

Ho̸st, Stinne, Jo̸rgensen, Poul, Köhn, Andreas, Pawłowski, Filip, Klopper, Wim, Hättig, Christof

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 380 KB

english, 2005

16

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

Weigend, Florian, Köhn, Andreas, Hättig, Christof

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 334 KB

english, 2002

17

Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)

Köhn, Andreas, Tew, David P.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 270 KB

english, 2010

18

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results

Pecul, Magdalena, Pawłowski, Filip, Jo̸rgensen, Poul, Köhn, Andreas, Hättig, Christof

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 396 KB

english, 2006

19

Can coupled-cluster theory treat conical intersections?

Köhn, Andreas, Tajti, Attila

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 313 KB

english, 2007

20

Explicitly correlated connected triple excitations in coupled-cluster theory

Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 405 KB

english, 2009

21

Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions

Hanauer, Matthias, Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 257 KB

english, 2009

22

Excited States of [3.3](4,4′)Biphenylophane: The Role of Charge-Transfer Excitations in Dimers With π−π Interaction

Pabst, Mathias, Köhn, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 439 KB

english, 2010

23

Combined Experimental and Theoretical Study of the Vibronic Spectra of Perylenecarboximides

Diehl, Florian P., Roos, Claudia, Jankowiak, Hans-Christian, Berger, Robert, Köhn, Andreas, Diezemann, Gregor, Basché, Thomas

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 720 KB

english, 2010

24

The trust-region self-consistent field method in Kohn–Sham density-functional theory

Tho̸gersen, Lea, Olsen, Jeppe, Köhn, Andreas, Jo̸rgensen, Poul, Sałek, Paweł, Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 486 KB

english, 2005

25

A sequential transformation approach to the internally contracted multireference coupled cluster method

Evangelista, Francesco A., Hanauer, Matthias, Köhn, Andreas, Gauss, Jürgen

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 686 KB

english, 2012

26

Electrodeposition of Copper and Silver Nanowires in Hierarchical Mesoporous Silica/Anodic Alumina Nanostructures

Keilbach, Andreas, Moses, James, Köhn, Ralf, Döblinger, Markus, Bein, Thomas

Journal:

Chemistry of Materials

Year:

2010

Language:

english

File:

PDF, 994 KB

english, 2010

27

Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation

Hättig, Christof, Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 390 KB

english, 2002

28

Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory

Hanauer, Matthias, Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 328 KB

english, 2012

29

Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations

Köhn, Andreas, Olsen, Jeppe

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 430 KB

english, 2006

30

Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer

Sagvolden, Espen, Furche, Filipp, Köhn, Andreas

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 555 KB

english, 2009

31

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

Hättig, Christof, Tew, David P., Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 88 KB

english, 2010

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