Dear Dirac experts,
I will perform series of computations of nuclear spin-rotation constant, spin-spin coupling, and nuclear quadrupole coupling constants. I wonder if I can specify the isotopic composition of my molecule. In a perfect situation, it will be good to have results for all isotopes in one output. I have run a test job. It seems that Nuclear quadrupole coupling constants are printed for all isotopes (this is great). Unfortunately, nuclear spin-rotation tensor is printed only for the most abundant isotope, despite the list of isotopes contains more than one position. Below, you can found the most relevant parts of the output (Na2K2 stoichiometry).
All the best,
Marcin
$ grep -A 37 'Contents of the input file' my_out.out
Contents of the input file
--------------------------
**DIRAC
.TITLE
qcorr
.WAVE FUNCTION
.PROPERTIES
**INTEGRALS
.NUCMOD
2
**HAMILTONIAN
.DOSSSS
.INTFLG
1 1 1
**WAVE FUNCTION
.SCF
*SCF
.MAXITR
222
.EVCCNV
7.0D-9
**MOLTRA
.ACTIVE
energy -999.9 999.0 10.0
**PROPERTIES
.SPIN-ROTATION
.NQCC
.PRINT
4
**MOLECULE
*CHARGE
.CHARGE
0
*BASIS
.DEFAULT
dyall.v2z
**END OF
$ grep @ my_out.out
* @@@@@ @@ @@@@@ @@@@ @@@@@ *
* @@ @@ @@ @@ @@ @@ @@ *
* @@ @@ @@ @@@@@ @@@@@@ @@ *
* @@ @@ @@ @@ @@ @@ @@ @@ *
* @@@@@ @@ @@ @@ @@ @@ @@@@@ *
@ Nuclear species:
@ name charge isotope mass abundance g factor
@ Na 11 1 23.000000 100.000 1.478437
@ K 19 1 39.000000 93.258 0.261005
@ 2 41.000000 6.730 0.143262
$ grep -A 3 ' Spin-rotation constants' v2z.dal_Na2K2.out
Spin-rotation constants (kHz) for Na 1
----------------------------------------
Nuclear g-value: 1.478437
--
Spin-rotation constants (in ppm) for Na 1
-------------------------------------------
--
Spin-rotation constants (kHz) for Na 2
----------------------------------------
Nuclear g-value: 1.478437
--
Spin-rotation constants (in ppm) for Na 2
-------------------------------------------
--
Spin-rotation constants (kHz) for K 1
----------------------------------------
Nuclear g-value: 0.261005
--
Spin-rotation constants (in ppm) for K 1
-------------------------------------------
--
Spin-rotation constants (kHz) for K 2
----------------------------------------
Nuclear g-value: 0.261005
--
Spin-rotation constants (in ppm) for K 2
-------------------------------------------