### Spin-Rotation constants

Posted:

**25 May 2014, 13:30**When calculating spin-rotation constants with common gauge origin the off diagonal terms are incorrect.

Calculation with london orbitals:

34.084225 20.032869 0.000000

47.343131 30.898881 -0.000000

-0.000000 0.000000 32.643309

Calculation with common gauge in the center of mass:

34.255338 303.963380 0.000000

575.854478 30.607068 -0.000000

-0.000000 -0.000000 32.207030

I have used uncontracted cc-pvqz basis set to get converged results for calculation with common gauge.

My guess is that the off diagonal contribution from electric field integrals have wrong sing.

I have attached all imput files.

Stano

Calculation with london orbitals:

34.084225 20.032869 0.000000

47.343131 30.898881 -0.000000

-0.000000 0.000000 32.643309

Calculation with common gauge in the center of mass:

34.255338 303.963380 0.000000

575.854478 30.607068 -0.000000

-0.000000 -0.000000 32.207030

I have used uncontracted cc-pvqz basis set to get converged results for calculation with common gauge.

My guess is that the off diagonal contribution from electric field integrals have wrong sing.

I have attached all imput files.

Stano