Hello everyone,
I want to calculate the potential energy curve of Si2 and Be2, the code as following:
molecule Si2 {
Si
Si 1 R_Val
}
Si2.R_Val=6.0
set basis ANO-DK3
set reference uhf
Si2_E = optimize('ccsd(t)')
psi4.print_out("\n")
psi4.print_out("CCSD(T)/cc-pVQZ interaction energies\n\n")
psi4.print_out(" R [Ang] E_int [eV] \n")
psi4.print_out("-----------------------------------------------------\n")
e = Si2_E * psi_hartree2ev
psi4.print_out(" %3.1f %10.6f\n" % (Si2.R_Val, e))
but meet the questions as following:
- Element = Si, R=6.
The program stopped with “Fatal Error: Timer ccenergy is not on.”
The report in output.dat show "** Wave function not converged to 1.0e-07 ** " in Solving CC Amplitude Equations section. - Element = Be, R=3:
The program report the warning “forrtl: severe (71): integer divide by zero”
In output.dat, there is nothing after"Size of irrep 7 of tijab amplitudes: 0.000 (MW) / 0.000 (MB) \n Total: 0.000 (MW) / 0.003 (MB) "
How can I solve these problem?
P.S. The ANO-DK3 were downloaded from: https://www.basissetexchange.org/
All the best,
Zhenbang Wei