Szalay, Pe´ter G.: search on Z-Library

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1

HEAT: High accuracy extrapolated ab initio thermochemistry

Tajti, Attila, Szalay, Péter G., Császár, Attila G., Kállay, Mihály, Gauss, Jürgen, Valeev, Edward F., Flowers, Bradley A., Vázquez, Juana, Stanton, John F.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 416 KB

english, 2004

2

Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method

Szalay, Pe´ter G., Müller, Thomas, Lischka, Hans

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 124 KB

english, 2000

3

Spin-restricted coupled-cluster theory with triple excitations

Berente, Imre, Szalay, Péter G., Gauss, Jürgen

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 360 KB

english, 2002

4

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

Bomble, Yannick J., Vázquez, Juana, Kállay, Mihály, Michauk, Christine, Szalay, Péter G., Császár, Attila G., Gauss, Jürgen, Stanton, John F.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 475 KB

english, 2006

5

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

Tyuterev, Vladimir G., Kochanov, Roman V., Tashkun, Sergey A., Holka, Filip, Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.82 MB

english, 2013

6

Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis

Szalay, Péter G., Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 528 KB

english, 1995

7

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

Holka, Filip, Szalay, Péter G., Fremont, Julien, Rey, Michael, Peterson, Kirk A., Tyuterev, Vladimir G.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 894 KB

english, 2011

8

Analytic first derivatives for general coupled-cluster and configuration interaction models

Kállay, Mihály, Gauss, Jürgen, Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 361 KB

english, 2003

9

Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone

Szalay, Péter G., Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 860 KB

english, 1994

10

Triplet instability in doublet systems

Szalay, Péter G., Vázquez, Juana, Simmons, Chris, Stanton, John F.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 362 KB

english, 2004

11

Stationary points on the S1 potential energy surface of C2H2

Stanton, John F., Huang, Chang-Ming, Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.10 MB

english, 1994

12

Electronic states of ketene

Szalay, Péter G., Császár, Attila G., Nemes, László

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 439 KB

english, 1996

13

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene

Dallos, Michal, Lischka, Hans, Shepard, Ron, Yarkony, David R., Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 658 KB

english, 2004

14

Structure and spectra of the thioketenyl (HCCS) radical in its ground and first excited states obtained by ab initio coupled-cluster methods

Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 354 KB

english, 1996

15

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

Tajti, Attila, Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 527 KB

english, 2009

16

A general state-selective multireference coupled-cluster algorithm

Kállay, Mihály, Szalay, Péter G., Surján, Péter R.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 350 KB

english, 2002

17

Photodissociation of HOBr. I. Ab initio potential energy surfaces for the three lowest electronic states and calculation of rotational–vibrational energy levels and wave functions

Füsti-Molnár, László, Szalay, Péter G., Balint-Kurti, Gabriel G.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 539 KB

english, 1999

18

Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory

Stanton, John F., Szalay, Péter G., Gauss, Jürgen, Tajti, Attila, Kállay, Mihály

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 374 KB

english, 2006

19

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Lischka, Hans, Dallos, Michal, Szalay, Péter G., Yarkony, David R., Shepard, Ron

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 414 KB

english, 2004

20

First-Principles Calculation of Electron Spin-Rotation Tensors

Tarczay, György, Szalay, Péter G., Gauss, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 96 KB

english, 2010

21

Spin-restricted open-shell coupled-cluster theory for excited states

Szalay, Péter G., Gauss, Jürgen

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 356 KB

english, 2000

22

Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction

Tajti, Attila, Szalay, Péter G., Gauss, Jürgen

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 388 KB

english, 2007

23

The C̃ [sup 2]A[sub 2] excited state of NO2: Evidence for a C[sub s] equilibrium structure and a failure of some spin-restricted reference wavefunctions

Crawford, T. Daniel, Stanton, John F., Szalay, Péter G., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 308 KB

english, 1997

24

Theoretical prediction of the spin-orbit splitting in the NCO, NCS, HCCO and HCCS radicals

Szalay, Péter G., Blaudeau, Jean-Philippe

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 275 KB

english, 1997

25

Variational properties of the discrete variable representation: Discrete variable representation via effective operators

Szalay, Viktor, Ádám, Péter

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.41 MB

english, 2012

26

Toward an Improved Ground State Potential Energy Surface of Ozone†

Holka, Filip, Szalay, Péter G., Müller, Thomas, Tyuterev, Vladimir G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.56 MB

english, 2010

27

High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

Lischka, Hans, Shepard, Ron, Pitzer, Russell M., Shavitt, Isaiah, Dallos, Michal, Müller, Thomas, Szalay, Pe´ter G., Seth, Michael, Kedziora, Gary S., Yabushita, Satoshi, Zhang, Zhiyong

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 203 KB

english, 2001

28

Multistate vibronic interactions in the benzene radical cation. I. Electronic structure calculations

Döscher, Martina, Köppel, Horst, Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 458 KB

english, 2002

29

Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations

Bomble, Yannick J., Saeh, Jamal C., Stanton, John F., Szalay, Péter G., Kállay, Mihály, Gauss, Jürgen

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 311 KB

english, 2005

30

Alternative ansätze in single reference coupled-cluster theory. III. A critical analysis of different methods

Szalay, Péter G., Nooijen, Marcel, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 630 KB

english, 1995

31

Towards a spin-adapted coupled-cluster theory for high-spin open-shell states

Heckert, Miriam, Heun, Oliver, Gauss, Jürgen, Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 461 KB

english, 2006

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