Exploring Tuning Strategies for Quantum Chemistry Computations Lakshminarasimhan Seshagiri1 , Meng-Shiou Wu1 , Masha Sosonkina1 , and Zhao Zhang2 1

Source URL: iwapt.org

• GAMESS
• Theoretical chemistry
• Scalability
• Quantum chemistry
• Computing
• Computer engineering

User’s Guide and Developer’s Manual Preview July 27, 2016 Online: https://svn.qmcpack.org/svn/trunk/manual/qmcpack_manual.pdf Contents 1 Introduction

Source URL: svn.qmcpack.org

• Chemistry
• Quantum chemistry
• Computational chemistry
• Theoretical chemistry
• Computational physics
• Quantum Monte Carlo
• Variational Monte Carlo
• Ab initio quantum chemistry methods
• David Ceperley
• Monte Carlo method
• Jellium
• GAMESS

Lakshminarasimhan
Seshagiri,
Meng‐Shiou
Wu,
Masha
Sosonkina
 Ames
Laboratory
,
Ames,
IA
50011
 Zhao
Zhang
 Iowa
State
University,
Ames,
IA
50011
 *
This
work
was
supporte

Source URL: iwapt.org

• Computational chemistry
• GAMESS
• Theoretical chemistry
• MOLPRO
• NWChem
• Firefly
• Fragment molecular orbital

ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT DEPARTMENT OF CHEMISTRY AND AMES LABORATORY, IOWA STATE UNIVERSITY, AMES, IA 50011

Source URL: www.msg.ameslab.gov

• Quantum chemistry
• Computational chemistry
• Theoretical chemistry
• Multi-configurational self-consistent field
• Electronic correlation
• GAMESS
• Complete active space
• Coupled cluster
• MOLCAS
• Configuration interaction
• Ab initio quantum chemistry methods
• NWChem

1 ****************************************************** * GAMESS VERSION = 6 MAY 1998 *

Source URL: www.msg.ameslab.gov

• Chemistry
• Nature
• Quantum chemistry
• Chemical bonding
• Theoretical chemistry
• Computational chemistry
• Atomic physics
• Atomic orbital
• Basis set
• Integral
• Molecular orbital
• CPU time

AN INTRODUCTION TO GAMESS See: www.msg.chem.iastate.edu GAMESS

Source URL: www.msg.ameslab.gov

• Chemistry
• Computational chemistry
• GAMESS
• Post-HartreeFock methods
• Fragment molecular orbital
• Theoretical chemistry
• Quantum chemistry
• Ab initio quantum chemistry methods
• Coupled cluster
• PQS
• MOLCAS

Codes that contributors wish to put into GAMESS must adhere to FORTRAN standards, so that they can be compiled on commonly used computer hardware and software, before they are accepted into the git repository and eventua

Source URL: www.msg.chem.iastate.edu

ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT DEPARTMENT OF CHEMISTRY AND AMES LABORATORY, IOWA STATE UNIVERSITY, AMES, IA 50011

Source URL: www.msg.ameslab.gov

1 ****************************************************** * GAMESS VERSION = 6 MAY 1998 *

Source URL: www.msg.ameslab.gov

Doxygen Rules This document lays out the procedures and rules for properly documenting your code using Doxygen. Basic use of Doxygen Tags The Doxygen comment block goes under the MODULE/DECK line in GAMESS, but before th

Source URL: www.msg.chem.iastate.edu