MOLPRO

47 POTENTIAL ENERGY SURFACES (SURF) 357
H 0.0000000000 0.9240027061 1.2338497710
H 0.0000000000 -0.9240027061 1.2338497710
}
mass,iso
basis=vtz
logfile,scratch
hf
ccsd(t)
optg
freq,symm=auto
label1
hf
ccsd(t)
goto,label4
label2
{hf
start,atden}
{mp4
notripl}
goto,label4
label3
{hf
start,atden}
mp2
label4
{surf,start1D=label1,sym=auto
vmult,start2D=label2,start3D=label3,Var3D=EMP2,Multi=3}
vscf
vci
47.3 Restart capabilities
DISK,options
As SURF calculations are very demanding it is highly recommended to dump the grid representation
of the potential to disk. Two different options are available: (1) dumping to the binary
.wfu-file (options SAVE and RESTART) and (2) dumping to an external ASCII-file (options
WHERE, DUMP and DISK). Restarts from the binary file are only possible in case that the
SURF calculation has been finished. For crashed SURF calculations restarts are feasible from
the external ASCII-file.
SAVE=value
RESTART=value
Once a permanent file 2 has been declared in the Molpro input
(file,2,filename.wfu), by default the potential generated by
the SURF program will be dumped to disk. The default record is
5600.2, but this value can be changed by the SAVE command. This
allows for running anharmonic frequency calculations in a separate
job without an explicit recalculation of the potential.
Once an entire surface calculation has been completed, the calculation
can be restarted from the binary file 2 specified in the MOL-
PRO input (see the SAVE command) using the RESTART option, e.g.