MOLPRO

56 MATRIX OPERATIONS 388
***,h2o matrop examples
geometry={o;h1,o,r;h2,o,r,h1,theta} !Z-matrix geometry input
r=1 ang !bond length
theta=104
!bond angle
hf
!do scf calculation
{multi
natorb
canonical}
{matrop
load,D_ao,DEN,2140.2
!load mcscf density matrix
load,Cnat,ORB,2140.2,natural
!load mcscf natural orbitals
load,Ccan,ORB,2140.2,canonical !load mcscf canonical orbitals
load,Dscf,DEN,2100.2
!load scf density matrix
load,S
!load overlap matrix
prio,Cnat,4,1,2
elem,d11,Dscf,1.1,1.1
elem,d21,Dscf,2.1,1.1
elem,d12,Dscf,1.1,2.1
tran,S_mo,s,Cnat
print,S_mo
trace,Nao,S_mo
trace,Nel,D_ao,S
mult,SC,S,Cnat
tran,D_nat,D_ao,SC
prid,D_nat
!prints occupied casscf orbitals
!print element D(1,1)
!print element D(2,1)
!print element D(1,2)
!transform s into MO basis (same as above)
!print result - should be unit matrix
!trace of S_MO = number of basis functions
!form trace(DS) = number of electrons
!form SC=S*Cnat
!transform density to natural MO (could also be done usin
!print diagonal elements (occupation numbers)
dmo,D_can,D_ao,Ccan
!transform D_ao to canonical MO basis. Same as above simp
add,D_neg,-1,D_can !multiply d_can by -1
diag,U,EIG,D_neg
!diagonalizes density D_can
mult,Cnat1,Ccan,U
!transforms canonical orbitals to natural orbitals
prio,Cnat1,4,1,2
!prints new natural orbitals
natorb,Cnat2,D_ao
prio,Cnat2,4,1,2
add,diffden,D_ao,-1,Dscf
natorb,C_diff,diffden
write,diffden,denfile
save,C_diff,2500.2
}
!make natural orbitals using MCSCF density D_ao directly
!prints new natural orbitals (should be the same as above
!form mcscf-scf difference density
!make natural orbitals for difference density
!write difference density to ASCII file denfile
!store natural orbitals for difference density in dump re
http://www.molpro.net/info/current/examples/matrop.com
This second example adds a quadrupole field to H0. The result is exactly the same as using the
QUAD command. H0 is overwritten by the modified one-electron matrix, and the nuclear energy
is automatically changed appropriately. The subsequent SCF calculations use the modified oneelectron
operator.
Note that it is usually recommended to add fields with the ⁀DIP, QUAD, or FIELD commands.