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Computer Evolution and Computational Chemistry
胡維平
國立中正大學化學暨生物化學系
An Early Computer
ENIAC, 1947US Army27 ton63 m2
5 kHz~400 FLOP150 kW
PC Evolution
Year CPU Clock Memory HD
1986 IBM XT 4.77 MHz 640 KB 20 MB
1988 IBM AT 12 MHz 2 MB 40 MB
1989 80386 16 MHz 4 MB 80 MB
1991 80486 33 MHz 8 MB 80 MB
1997 Pentium 100 MHz 64 MB 20 GB
PC Evolution
Year CPU Clock Memory HD
1998 Pentium II 400 MHz 512 MB 80 GB
2000 Pentium III 733 MHz 1 GB 120 GB
2002 Pentium 4 2.4 GHz 2 GB 200 GB
2006 Core 2 Quad 2.8 GHz 8 GB 500 GB
2009 i7-920 3.8 GHz 12 GB 1 TB
2014 i7-4930 K 4.5 GHz 64 GB 3 TB
45 nm
32 nm
22 nm
Performance/Cost
GPU?GPU?
FLOPS(double precision)
Intel 8088/8087: 1 M
Intel: i7 965 XE: 70 G
Nvidia Tesla C1060: 78 G
AMD FireStream 9270: 240 G
IBM 1350: 27 T (342 th)
Cray Jaguar: 1.75 P (1st)
SETI@Home: 694 T
Folding@Home: 8.1 P
ALPS (NCHC 御風者 ):25600 cores, 177 TFlop (42nd)
Programs for Quantum Chemical Calculation
Gaussian 86, 88, 90, 92, 94, 98, 03, 09
Molpro
Gamess
ACESII
Q-Chem (Spartan)
Turbomol
NWChem
CASTEP
VASP
Methods for Quantum Chemical Calculation
• Density Functional TheoryLSDA GGA Hybrid GGA Double-Hybrid-Meta GGA
• Ab Initio TheoryHF, AM1, PM3 MP2 QCISD(T), CCSD(T), BD(T)Gaussian-n, G3s, CBS, WnINDO CIS TD-DFT EOM-CCSD, CCnCASSCF CASPT2 MRCI MRCI-PT2
• Hybrid MethodsMCG3-DFT, MLSE-DFT
• Correlation-Consistent Basis Sets Dunning’s cc-pVnZ, aug-cc-pVnZ (pp)