Open shell EOM-CCSD properties?

1

Hi all!
Can PSI4 currently do EOM-CCSD oscillator strengths with open shell references? Seems like it should be able to if it can do analytic first derivatives.

However, the job is failing after SCF convergence:
Traceback (most recent call last):
File “/home/ndyonker/bin/psi4/bin/bin/psi4”, line 260, in
exec(content)
File “”, line 52, in

TypeError: ‘properties’ is an invalid keyword argument for this function

Do I need an energy call before I do this?
property(‘eom-ccsd’, properties=[‘oscillator_strength’])

2

I’d try grepping the tests/cc*/output.ref for the output you seek, then working back from there.

3

Just tried with the latest release, RHF, UHF, and ROHF all return reasonable results with both open and closed shell species (no open shell on UHF).

Post your input file and I’ll try to run it!

4

I believe I recently noticed that ‘property’ is no longer an alias for ‘prop’. Does that solve the problem?

5

Ah yes, property has a meaning in python, so we decided to stop confusing the syntax highlighters. :slight_smile:

6

Encountering this problem locally, in /psi4/driver/procrouting/findif_response_utils/db_helper.py,
I just fixed this:

#prop_cmd ="property('{0}',".format(name)
prop_cmd ="prop('{0}',".format(name)
7

Rollin,
Lori’s initial suggestion of browsing the test suite for proper syntax did the trick. Calculations are running smoothly! Glad I could help y’all find some code that needs tidying.