Dear all users,
When I used rs2c to calculate the excited energy of CH3Cl＋， I found a surprised result in some special geometry, energy(2)<energy(1). Is it possible to gain this result? When I changed the basis set avtz to vqz, there will be no result like this.The following is my input file,
***,CH3Cl
GX1 = 0.00000000
GY1 = 0.00000000
GZ1 = -0.55445327
GX2 = 0.00000000
GY2 = 0.00000000
GZ2 = 1.23151368
GX3 = 1.05605911
GY3 = 0.00000000
GZ3 = 1.52487733
GX4 = -0.52802956
GY4 = -0.91457402
GZ4 = 1.52487733
GX5 = -0.52802956
GY5 = 0.91457402
GZ5 = 1.52487733
geometry={
nosym;
5
CH3Cl
Cl GX1 GY1 GZ1
C GX2 GY2 GZ2
H GX3 GY3 GZ3
H GX4 GY4 GZ4
H GX5 GY5 GZ5
}
basis=avtz
{hf;wf,25,1,1}
{casscf;wf,25,1,1;state,2}
{rs2c;wf,25,1,1;state,2}
ea=energy(1)
eb=energy(2)
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