Hello, how can I keep the symmetry turn on (true) in an adc(3) Attachment/Detachment calculation while defining the solvent? For instance for the following qchem example but by adding solvent:

METHOD adc(3)

ADC_DENSITY_ORDER 4

EA_STATES [0,0,5,0,0,0,0,0]

BASIS gen

ADC_CAP 1

CAP_TYPE 2

CAP_X 2000

CAP_X_END 5000

CAP_X_STEP 500

MEM_TOTAL 100000

ADC_DAVIDSON_CONV 5

ADC_DAVIDSON_THRESH 14

ADC_DAVIDSON_MAXITER 100

ADC_NGUESS_SINGLES 20

Here, in the presence of the solvent, the symmetry must be reduced to A (EA_STATES=[x] ) to run the calculation. Is there a way for me to apply EA_STATES [0,0,5,0,0,0,0,0] even with defining solvent?

By solvent you mean SOLVENT_METHOD = … ? For those jobs (PCM and SMx), symmetry is disabled as it is not guaranteed that the surface integration grid respects the point-group symmetry.

Dear John,

Thanks for your response.

Yes, that is exactly what I mean.

Anyhow, is it possible to force surface integration grid to obey the defined point-group symmetry?

It’s disabled at the level of the source code. If you’re a developer, you could turn this off (and then use a very dense integration grid, which must preserve symmetry in the limit), and see what happens. But for basic users working from input file only, there is not a way around this.