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25
PROPERTIES AND EXPECTATION VALUES
191
***,H2O finite fields
memory,4,m
R
=
0.96488518 ANG
THETA = 101.90140469
geometry={H1
O,H1,R;
H2,O,R,H1,THETA}
hf;wf,10,1;
!scf without field
f=0.05
dip,,,f
hf
!add dipole (z) field to h0
!do scf with modified h0
field,dmz,f
hf
!add dipole (z) field to H0
!same result as previous example
!do scf with modified h0
quad,,,f
hf
!add quadrupole (qmzz) field to h0
!do scf with modified h0
field,qmzz,f
!add quadrupole (qmzz) field to h0;
!same result as previous example
!do scf with modified h0
hf
examples/
field.com
field,zz,f,xx,-0.5*f,yy,-0.5*f
!add general field; same result as quad above
hf
!do scf with modified h0
field,zz,f
field+,xx,-0.5*f
field+,yy,-0.5*f
hf
field
hf
!same as before with separate field commands
!do scf with modified h0
!remove field
!scf without field
The second example shows how to compute dipole moments and polarizabilities using finite
fields.
