Binary executable files

VersionOSCPUMPIFile
2006.08.20 Linux X86_64 shared-memory p6_64
2006.08.20 Linux X86_32, SSE2 shared-memory p6_32v
2006.08.20 Linux X86_32 shared-memory p6_32
2006.08.20 cygwin1.dll X86_32 none p6.exe
2006.08.20 bc1.jscc.ru PowerPC970 Myrinet p6_p970
simple viewer Linux, X-Window X86_32 xm

To run a calculation on two processors: 
p6_32 -np 2 H2O.in H2O.out

Basis set files

Methods Hamiltonian Elements Citation File
GGA DFT non-relativistic H-Xe D.N. Laikov, dissertation, Moscow State University, 2000 3z.bas
CCSD(T), RI-MP2, GGA DFT non-relativistic H-Kr D.N. Laikov, Chem. Phys. Lett. 416 (2005) 116-120 basis.in
CCSD(T), RI-MP2, GGA DFT scalar-relativistic H-No D.N. Laikov, Chem. Phys. Lett. 416 (2005) 116-120 basis4.in

Input description

input.txt

Examples of calculation

Problem input file output file
Geometry optimization of water dimer, GGA DFT H2OHOH.df.b1.in H2OHOH.df.b1.out
Geometry optimization of water dimer, RI-MP2, basis 1 H2OHOH.rimp2.b1.in H2OHOH.rimp2.b1.out
Geometry optimization of water dimer, RI-MP2, basis 2 H2OHOH.rimp2.b2.in H2OHOH.rimp2.b2.out
Transition state for HO + HOH reaction, step 1: constrained optimization HOHOH_f.df.b1.in HOHOH_f.df.b1.out
Transition state for HO + HOH reaction, step 2: second derivatives HOHOH_h.df.b1.in HOHOH_h.df.b1.out
Transition state for HO + HOH reaction, step 3: saddle point location HOHOH_s.df.b1.in HOHOH_s.df.b1.out
Transition state for HO + HOH reaction,
RI-MP2 optimization starting from DFT geometry and second derivatives		 HOHOH_s.rimp2.b1.in HOHOH_s.rimp2.b1.out
Transition state for HO + HOH reaction, PBE1 density functional (1/4 of HF exchange) HOHOH_s.pbe1.b1.in HOHOH_s.pbe1.b1.out
Transition state for HO + HOH reaction, B3LYP HOHOH_s.b3lyp.b1.in HOHOH_s.b3lyp.b1.out
Transition state for HO + HOH reaction, CCSD(T) HOHOH_s.ccsd4t.b1.in HOHOH_s.ccsd4t.b1.out
Gold dimer, geometry optimization, scalar-relativistic DFT Au2.df.b1.in Au2.df.b1.out