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Semantic Scholar Open Access 2013 1322 sitasi

The Dalton quantum chemistry program system

K. Aidas C. Angeli Keld L. Bak V. Bakken Radovan Bast +79 lainnya
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Abstrak

Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic‐structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge‐origin‐invariant manner. Frequency‐dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one‐, two‐, and three‐photon processes. Environmental effects may be included using various dielectric‐medium and quantum‐mechanics/molecular‐mechanics models. Large molecules may be studied using linear‐scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.

Topik & Kata Kunci

Physics Medicine

Penulis (84)

K

K. Aidas

C

C. Angeli

K

Keld L. Bak

V

V. Bakken

R

Radovan Bast

L

L. Boman

O

O. Christiansen

R

R. Cimiraglia

S

S. Coriani

P

P. Dahle

E

E. K. Dalskov

U

U. Ekström

T

T. Enevoldsen

J

J. J. Eriksen

P

Patrick Ettenhuber

B

B. Fernández

L

L. Ferrighi

H

Heike Fliegl

L

L. Frediani

K

Kasper Hald

A

Asger Halkier

C

C. Hättig

H

H. Heiberg

T

T. Helgaker

A

A. C. Hennum

H

H. Hettema

E

Eirik Hjertenæs

S

Stinne Høst

I

Ida-Marie Høyvik

M

M. Iozzi

B

B. Jansik

H

H. Jensen

D

D. Jonsson

P

P. Jørgensen

J

J. Kauczor

S

S. Kirpekar

T

T. Kjærgaard

W

W. Klopper

S

S. Knecht

R

R. Kobayashi

H

H. Koch

J

J. Kongsted

A

A. Krapp

K

K. Kristensen

A

A. Ligabue

O

Ola B. Lutnæs

J

J. I. Melo

K

K. Mikkelsen

R

R. H. Myhre

C

C. Neiss

C

C. B. Nielsen

P

P. Norman

J

J. Olsen

J

Jógvan Magnus Haugaard Olsen

A

A. Osted

M

M. Packer

F

F. Pawłowski

T

T. B. Pedersen

P

P. Provasi

S

Simen Reine

Ž

Ž. Rinkevičius

T

T. Ruden

K

K. Ruud

V

V. Rybkin

P

P. Salek

C

C. Samson

A

A. S. de Merás

T

T. Saue

S

S. Sauer

B

B. Schimmelpfennig

K

Kristian Sneskov

A

A. H. Steindal

K

K. Sylvester-Hvid

P

P. Taylor

A

A. M. Teale

E

E. Tellgren

D

D. Tew

A

A. Thorvaldsen

L

Lea Thøgersen

O

O. Vahtras

M

M. Watson

D

David J. D. Wilson

M

M. Ziółkowski

H

H. Ågren

Format Sitasi

APA MLA BibTeX
Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L. et al. (2013). The Dalton quantum chemistry program system. https://doi.org/10.1002/wcms.1172

Akses Cepat

Lihat di Sumber doi.org/10.1002/wcms.1172
Informasi Jurnal
Tahun Terbit
2013
Bahasa
en
Total Sitasi
1322×
Sumber Database
Semantic Scholar
DOI
10.1002/wcms.1172
Akses
Open Access ✓