general basis set input
Charles Edwin Webster
webster at mail.chem.tamu.edu
Fri Aug 31 15:07:51 BST 2001
other molpro users,
i've been trying to get the basis set input for different
basis sets on the same kind of element to work (pages
61, 62, and 70 of the manual), and i have been
unsuccessful.
a simple test inout is listed below, and the total number
of basis functions seems to indicate that both DZ and
DZP are added to both nitrogen atoms.
thanks for the help,
charles webster
the molpro version is 2000.1 (on an SGI Power Challenge
with IRIX 64-6.5.10) and the installed patches:
Installed patches: alphaconf2 alphalinux1 basisinput bccd
casvb1 cc_libmol citation citrdm configure cray cray2
crayf902 craysv1 decfci dft_opt doc3 dtraffix expec2
fujitsu fujitsunew2 fujitsuvec getmachine1 hfopen
ibm_license intface libmolc1 licence_dec3 licenser-dec2
linuxeom1 masses4 mckinley mudet mxs nrstrc nufcpu
openmp optconical parse3 procedures2 sgiconf1
srcmakepath1 sun1 table
the input file:
***,n2
memory,1,M;
geomtyp=xyz;
geometry={angstrom;
2
mcc format
N1 0.0000000000 0.0000000000 1.00000000000
N2 0.0000000000 0.0000000000 2.09000000000
}
basis
sp,1,dz
spd,2,dzp
end
nelec=14
int
this zmat input file does the same thing:
***,n2
memory,1,M;
geomtyp=zmat;
geometry={angstrom;
1,H;
2,N1,H,1.0;
3,N2,N1,1.09,H,180.;
}
basis
s,1,dz
spd,2,dzp
sp,3,dz
end
nelec=14
int
this input file does not work at all:
***,n2
memory,1,M;
geomtyp=xyz;
geometry={angstrom;
2
mcc format
a1, N1 0.0000000000 0.0000000000 1.00000000000
a2, N2 0.0000000000 0.0000000000 2.09000000000
}
basis
sp,1,dz
spd,2,dzp
end
nelec=14
int
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