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KPACK Program

The KPACK program is intended for relativistic electronic structure computation of molecules containing heavy elements via the two-component. Calculations in Kramers restricted and unrestricted formalisms in the framework of the spin-orbit relativistic effective core potential (SOREP). Supports both spherical and Cartesian gaussian basis sets (up to h. Overlap, kinetic, nuclear attraction integrals using Obara-Saika recurrence relations and Gauss-Hermite quadrature. Kramers restricted and unrestricted se...

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KPACK Program | kpackprogram.org Reviews

<META> DESCRIPTION

The KPACK program is intended for relativistic electronic structure computation of molecules containing heavy elements via the two-component. Calculations in Kramers restricted and unrestricted formalisms in the framework of the spin-orbit relativistic effective core potential (SOREP). Supports both spherical and Cartesian gaussian basis sets (up to h. Overlap, kinetic, nuclear attraction integrals using Obara-Saika recurrence relations and Gauss-Hermite quadrature. Kramers restricted and unrestricted se...

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1 kpack program

2 search this site

3 introduction

4 authors

5 citation

6 sorep

7 manual

8 download

9 forum

10 events

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kpack program,search this site,introduction,authors,citation,sorep,manual,download,forum,events,visit qclab,ab initio,features,atomic orbital integrals,functions,one electron integrals,and z,integrals,two electron integrals,self consistent field,news

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KPACK Program | kpackprogram.org Reviews

https://kpackprogram.org

The KPACK program is intended for relativistic electronic structure computation of molecules containing heavy elements via the two-component. Calculations in Kramers restricted and unrestricted formalisms in the framework of the spin-orbit relativistic effective core potential (SOREP). Supports both spherical and Cartesian gaussian basis sets (up to h. Overlap, kinetic, nuclear attraction integrals using Obara-Saika recurrence relations and Gauss-Hermite quadrature. Kramers restricted and unrestricted se...

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kpackprogram.org

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Citation - KPACK Program

http://www.kpackprogram.org/citation

Inkoo Kim and Yoon Sup Lee, KPACK: Relativistic two-component ab initio. Electronic structure program package. Bull Korean Chem. Soc. Inkoo Kim and Yoon Sup Lee, Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential. Theory, implementation, and applications to spin-orbit splitting of lower. J Chem. Phys. Inkoo Kim and Yoon Sup Lee,. J Chem. Phys.

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Forum - KPACK Program

http://www.kpackprogram.org/Forum

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Visit QCLAB - KPACK Program

http://www.kpackprogram.org/visit-qclab

Redirecting to QCLAB, KAIST.

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Events - KPACK Program

http://www.kpackprogram.org/events

Oct 9, 2010. Prof Yoon Sup Lee's 60th Birthday Celebration. Present and former members and their families of the Lee group.

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qclab.kaist.ac.kr

Program Package - KAIST QCLAB

http://qclab.kaist.ac.kr/program-package

Program Package using t wo-c. Calculations in Kramers restricted and unrestricted formalisms. Developer : Dr. Inkoo Kim. Developed codes for two-component calculations. Developer : Dr. Yong suk Kim et. al. KRHF : J. Comput. Chem. 13, 595 (1992). KUHF : Int. J. Quant. Chem. 66, 91-98 (1998). KRMP2 : Chem. Phys. Lett. 187, 302 (1991). KRCI : J. Chem. Phys. Lett. 187, 302 (1991). KRCC : Chem. Phys. Lett. 293, 97 (1998). KRHF-OPT : J. Comput. Chem. 19, 1526-1533 (1998).

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KPACK Program

The KPACK program is intended for relativistic electronic structure computation of molecules containing heavy elements via the two-component. Calculations in Kramers restricted and unrestricted formalisms in the framework of the spin-orbit relativistic effective core potential (SOREP). Supports both spherical and Cartesian gaussian basis sets (up to h. Overlap, kinetic, nuclear attraction integrals using Obara-Saika recurrence relations and Gauss-Hermite quadrature. Kramers restricted and unrestricted se...

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