### Details in Dipole Moment Calculations

Posted:

**20 Sep 2015, 23:11**Hi,

I am calculating the full dipole moment matrix for a given cytochrome C, whose charge is -2 and I need to know more details about dipole moment calculations in (LS)DALTON:

Q1- Are the Cartesian components of the dipole moment shown in the output based on a center of mass, center of charge, or geometric centre for the origin?

Q2- In another software program, if one uses the keyword "symmetry", the molecule is rotated to the principal axis such that the center of mass is located in the origin of the Cartesian coordinate system. However, the keyword "Nosymmetry" suppress any orientation changes. After checking some test cases in (LS)DALTON, I am wondering any rotations are involved in (LS)DALTON calculations or is the original input orientation the reference description for all information regarding the wavefunction, dipole moments, etc. ?

If any rotations are involved during (LS)DALTON calculations I need to the corresponding details.

Q3- In fact, I did the same preliminary calculations for HBr molecule in that software program and LSDALTON. The output file for LSDALTON is attached.

Thanks,

Hadi

############################################################

LSDALTON RESULTS:

Permanent dipole moment

-----------------------

au Debye 10**-30 C m

0.418333 1.06330 3.54678

Dipole moment components

------------------------

Debye x y z

-1.06330 -0.444564E-12 0.206660E-14

DipoleMomentMatrix: Transition moments between the groundstate and the excited states

STATE Freq(eV) X Y Z

1 6.342258 -0.0000000 -0.0000045 0.1686733

2 6.342258 0.0000000 0.1686738 0.0000063

3 11.555971 -1.5671080 -0.0000000 -0.0000000

4 11.602212 0.0000000 0.0001120 -0.6030157

5 11.602212 0.0000000 -0.6030134 -0.0001129

6 14.465625 0.0000000 0.0002274 -0.6054355

############################################################

I am calculating the full dipole moment matrix for a given cytochrome C, whose charge is -2 and I need to know more details about dipole moment calculations in (LS)DALTON:

Q1- Are the Cartesian components of the dipole moment shown in the output based on a center of mass, center of charge, or geometric centre for the origin?

Q2- In another software program, if one uses the keyword "symmetry", the molecule is rotated to the principal axis such that the center of mass is located in the origin of the Cartesian coordinate system. However, the keyword "Nosymmetry" suppress any orientation changes. After checking some test cases in (LS)DALTON, I am wondering any rotations are involved in (LS)DALTON calculations or is the original input orientation the reference description for all information regarding the wavefunction, dipole moments, etc. ?

If any rotations are involved during (LS)DALTON calculations I need to the corresponding details.

Q3- In fact, I did the same preliminary calculations for HBr molecule in that software program and LSDALTON. The output file for LSDALTON is attached.

Thanks,

Hadi

############################################################

LSDALTON RESULTS:

Permanent dipole moment

-----------------------

au Debye 10**-30 C m

0.418333 1.06330 3.54678

Dipole moment components

------------------------

Debye x y z

-1.06330 -0.444564E-12 0.206660E-14

DipoleMomentMatrix: Transition moments between the groundstate and the excited states

STATE Freq(eV) X Y Z

1 6.342258 -0.0000000 -0.0000045 0.1686733

2 6.342258 0.0000000 0.1686738 0.0000063

3 11.555971 -1.5671080 -0.0000000 -0.0000000

4 11.602212 0.0000000 0.0001120 -0.6030157

5 11.602212 0.0000000 -0.6030134 -0.0001129

6 14.465625 0.0000000 0.0002274 -0.6054355

############################################################