Hello everyone, I am doing the pec calculation of one small molecule. My question is that the calculation stopped when the bonding length is equal to some numerical value. For example, when r=2.137A or 2.187A or 2.337 or 2.387, the calculation finished normally; but when r=2.237 or 2.287 or 2.487 or 2.587, there would be error in the calculation and it would stop. The error information is same:
Catastrophic failure in diagonalization(hsdel) The expansion set has become singular This difficulty can arise for many reasons Sometimes it helps to redefine P space Otherwise, try increasing or decreasing reference space or nstati ERROR EXIT CURRENT STACK: CIPRO MAIN Thanks for your suggestion. mingwei Mingwei Wang College of Chemistry and Molecular Engineering Peking University [EMAIL PROTECTED]
