Dalton2018.0 – Lsdalton Program Manual
Dalton2018.0 – lsDalton Program Manual V. Bakken, A. Barnes, R. Bast, P. Baudin, S. Coriani, R. Di Remigio, K. Dundas, P. Ettenhuber, J. J. Eriksen, L. Frediani, D. Friese, B. Gao, T. Helgaker, S. Høst, I.-M. Høyvik, R. Izsák, B. Jansík, F. Jensen, P. Jørgensen, J. Kauczor, T. Kjærgaard, A. Krapp, K. Kristensen, C. Kumar, P. Merlot, C. Nygaard, J. Olsen, E. Rebolini, S. Reine, M. Ringholm, K. Ruud, V. Rybkin, P. Sałek, A. Teale, E. Tellgren, A. Thorvaldsen, L. Thøgersen, M. Watson, L. Wirz, and M. Ziolkowski Contents Preface iv I lsDalton Installation Guide 1 1 Installation of lsDalton 2 1.1 Installation instructions ............................. 2 1.2 Hardware/software supported .......................... 2 1.3 Source files .................................... 2 1.4 Installing the program using the Makefile ................... 3 1.5 The Makefile.config ................................ 5 1.5.1 Intel compiler ............................... 5 1.5.2 Gfortran/gcc compiler .......................... 9 1.5.3 Using 64-bit integers ........................... 12 1.5.4 Using Compressed-Sparse Row matrices ................ 13 II lsDalton User’s Guide 14 2 Getting started with lsDalton 15 2.1 The Molecule input file ............................ 16 2.1.1 BASIS ................................... 17 2.1.2 ATOMBASIS ............................... 18 2.1.3 User defined basis sets .......................... 19 2.2 The LSDALTON.INP file ............................ 21 3 Interfacing to lsDalton 24 3.1 The Grand Canonical Basis ........................... 24 3.2 Basisset and Ordering .............................. 24 3.3 Normalization ................................... 25 i CONTENTS ii 3.4 Matrix File Format ................................ 26 3.5 The lsDalton library bundle .......................... 27 III lsDalton Reference Manual 29 4 List of lsDalton keywords 30 4.1 **GENERAL ................................... 31 4.1.1 *TENSOR ...............................
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