Uquantchem: A versatile and easy to use quantum chemistry computational software

Computer Physics Communications

Volumn 185, Issue 1, 2014, Pages 415-421

  Souvatzis, Petros ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

DFT; Molecular Dynamics; Quantum chemistry; Software

Indexed keywords

BENCHMARK CALCULATIONS; BORN-OPPENHEIMER MOLECULAR DYNAMICS; COMPUTATIONAL PLATFORMS; COMPUTATIONAL SOFTWARE; DFT; DIFFUSION QUANTUM MONTE CARLO; HARTREE-FOCK CALCULATIONS; MESSAGE PASSING INTERFACE;

COMPUTER SOFTWARE; DISTRIBUTED COMPUTER SYSTEMS; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 84888138498     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.09.014     Document Type: Article

References (37)

1. P. Souvatzis, The UQUANTCHEM software can be obtained free of charge from the address listed here: URL http://www.anst.uu.se/pesou087/DOWNLOAD- UQUANTCHEM/DOWNLOAD-UQUANTCHEM/DOWNLOAD-SITE-UQUANTCHEM.html.
2. A. Szabo, and N. Ostlund Modern Quantum Chemistry second ed. 1996 Dover Mineola, New York
3. D.B. Cook Handbook of Computational Quantum Chemistry second ed. 2005 Dover Mineola, New York
4. The Linear Algebra Package (LAPACK) can be obtained free of charge from the address listed here: URL http://www.netlib.org/lapack.
5. The Basic Linear Algebra Subprograms (BLAS) can be obtained free of charge from the address listed here: URL http://www.netlib.org/blas.
6. The gfortran compiler can be downloaded free of charge from the address listed here: URL http://gcc.gnu.org/wiki/GFortran.
7. Lindgren is a Cray XE6 system, based on AMD Opteron 12-core "Magny-Cours" (2.1 GHz) processors and Cray Gemini interconnect technology. The Lindgren cluster is located at the PDC high performance computational center at the royal institute of technology (KTH) in Stockholm Sweden, URL http://www.pdc.kth.se/resources/computers/lindgren.
8. Matter is a Linux-based cluster with 512 HP Proliant SL2×170z and four HP Proliant DL160 G6 compute servers with a combined peak performance of 37 TFLOPS. The Matter cluster is located at the national super computing center in Linköping, Sweden, URL http://www.nsc.liu.se/systems/.
9. Triolith is a capability cluster with a total of 19,200 cores and a theoretical peak performance of 338 TFLOPS/s. The Triolith cluster is located at the national super computing center in Linköping, Sweden, URL http://www.nsc.liu.se/systems/triolith.
10. Abisko is comprised of 322 nodes with a total of 15,456 CPU cores. Each node is equipped with 4 AMD Opteron 6238 (Interlagos) 12 core 2.6 GHz processors. The Abisko cluster is located at HPC2N, Umeå University, Sweden, URL http://www.hpc2n.umu.se/resources/abisko.
11. The Kalkyl cluster has a total of 2784 64-bit processor cores. The Kalkyl cluster is located at Uppmax, Uppsala University, Sweden, URL http://www.uppmax.uu.se/the-kalkyl-cluster.
12. C. Møller, and M.S. Ples Phys. Rev. 46 1934 618
13. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
14. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
15. C.J. Umrigar, M.P. Nightingale, and R.K.J. J. Phys. Chem. 99 1993 2865
16. A.M.N. Niklasson, P. Steneteg, A. Odell, N. Bock, M. Challacombe, C.J. Tymczak, E. Holmström, G. Zheng, and V. Weber J. Chem. Phys. 130 2009 214109
17. B.G. Johnson, P.M.W. Gill, and J.A. Pople J. Chem. Phys. 98 1993 5612
18. A. Lüchow, and R.F. Fink J. Chem. Phys. 113 2000 8457
19. S. Manten, and A. Lüchow J. Chem. Phys. 115 2001 5362
20. J.D. Augspurger, D.E. Bernholdt, and C.E. Dykstra J. Comput. Chem. 11 1990 972
21. A.D. Becke J. Chem. Phys. 88 1988 2547
22. M. Abramowitz, and I.A. Stegun Handbook of Mathematical Functions tenth ed. 1972 Dover
23. V.I. Lebedev Zh. Vychisl. Mat. Mat. Fiz. 16 1976 293
24. J.C. Slater J. Chem. Phys. 41 1964 3199
25. M.E. Mura, and P.J. Knowles J. Chem. Phys. 104 1996 9848
26. S. Vosko, L. Wilk, and M. Nusair Canad. J. Phys. 58 1980 1200
27. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
28. Y. Zhang, and W. Yang Phys. Rev. Lett. 80 1998 890
29. A.D. Becke Phys. Rev. A 38 1988 3098
30. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
31. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
32. M.F. Guest, I.J. Bush, H.J.J. van Dam, P. Sherwood, J.M.H. Thomas, J.H. van Lenthe, R.W.A. Havenith, and J. Kendrick The GAMESS-UK electronic structure package: algorithms, developments and applications Mol. Phys. 103 2005 719 747
33. The Scalable Linear Algebra Package (LAPACK) can be obtained free of charge from the address listed here: URL http://www.netlib.org/scalapack.
34. Information about the PDYSEVD SCALAPACK routine can be fond at the address listed here: URL http://www.netlib.org/scalapack/double/pdsyevd.f.
35. P. Pulay Chem. Phys. Lett. 73 1980 323
36. P. Pulay J. Comput. Chem. 3 1982 556
37. A. Kokalj J. Mol. Graph. Model. 17 1999 176 179