Properties: charge density

Lukas.jd

I am a user of the CRYSTAL23 program and have recently been running calculations with the new 2c-SCF implementation in CRYSTAL.
For one of my projects, we would like to obtain energy-projected charge densities (PDIDE & ECHG). However, when trying to run these from 2c-SCF calculations, I noticed that there were some issues that me wonder if PDIDE is currently implemented for 2c density matrices? In the case it is not implemented in the current version, is it possible to help with the implementation?
See the input:

NEWK
24 24
1 0
PROPS2COMP
DENSITY
END
PDIDE
0 0.003
ECHG
0
50
COORDINA
-4 -4 10.272
4 -4 10.272
4 4 10.272
MARGINS
46 46 46 46
END
END

CrystalSupport

Dear @Lukas-jd,

Indeed, the PDIDE option is not supported. You can refer to pages 183-184 of the Manual for keywords available from the 2c-SCF solution in the PROPERTIES module.

Crystal Forum

Properties: charge density