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.