Doing two calculations in one input

1

Dear developers,
I was trying to perform two calculations with different basis set in one input, but encountered a PSIO problem.

The input:
memory 450 mb

molecule O {
0 3
O
}

set {
reference rohf
basis aug-cc-pvtz-dk
docc [2,0,0,0,0,0,0,1]
socc [0,0,0,0,0,1,1,0]
relativistic x2c
frozen_docc [0,0,0,0,0,0,0,0]
units angstrom
print_MOs true
print 2
SCF_TYPE PK
}

energy(‘scf’)

molecule O {
0 3
O
}

set {
reference rohf
basis diatomic_awcvqzdk
basis_relativistic diatomic_awcvqzdk_decon
docc [2,0,0,0,0,0,0,1]
socc [0,0,0,0,0,1,1,0]
relativistic x2c
frozen_docc [0,0,0,0,0,0,0,0]
units angstrom
print_MOs true
print 2
SCF_TYPE PK
}

energy(‘scf’)
energy(‘ccsd(t)’)
energy(‘bccd(t)’)

Here are the error message:
Traceback (most recent call last):
File “/share/apps/psi4/broadwell/bin/psi4”, line 210, in
exec(content)
File “”, line 57, in
File “/share/apps/psi4/broadwell/bin/…/lib//psi4/driver/driver.py”, line 447, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/share/apps/psi4/broadwell/bin/…/lib//psi4/driver/procedures/proc.py”, line 1917, in run_scf
scf_wfn = scf_helper(name, **kwargs)
File “/share/apps/psi4/broadwell/bin/…/lib//psi4/driver/procedures/proc.py”, line 1306, in scf_helper
e_scf = scf_wfn.compute_energy()

RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /home/kipeters/psi4/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:

psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::write(unsigned int, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::PSIO::write_entry(unsigned int, char const*, char*, unsigned long)
psi::Matrix::save(psi::PSIO*, unsigned int, psi::Matrix::SaveType)

Any help will be appreciated.

-Rulin

2

You don’t have to redefine the molecule between two calcs if you want to use the same one. Throwing a clean() between the calcs will probably solve the psio problem.

3

Thanks for the quick reply, initially I was bootstrapping from low occupation to high occupation for heavy atoms. This is a test example for the quick copy&run purpose. But I did not know that, thanks!