Hi, I ran the input you posted and I got no errors in my output. How recent is your copy of psi4? You can try compiling an up to date version and re-running since it worked for me with the most recent code.
Thanks! My ‘recent’ version of Psi4 is from June 2, 2016, psi4-1.0rc.tar.gz. I tried to compile the new version, but failed because I am still using gcc 4.8.5. So, it will take a while to update the system.
That basic_string symbol error almost certainly means that psi4 compiled against an acceptable gcc, but it isn’t finding it at runtime. Do export LD_LIBRARY_PATH=${GCC5}/lib:$LD_LIBRARY_PATH, where ${GCC5} is where you put your new GCC. This is an article on the subject, if you’re interested in the details.
Meanwhile, I compiled the new version using gcc 6.2. The program is running smoothly, but the results are strange. In both the mp2 runs, the number of frozen orbitals is set to zero and, therefore, the mp2 energies are the same. The first command ‘set freeze_core true’ seems to be overwritten by the second command ‘set freeze_core false’. Is this the case?
On the other hand, in the list of options to the mp2 module (“Options:”, printed just before the first mp2 run), there is
FREEZE_CORE => TRUE
It seems that there is a bug in the module mp2 (MP2, Program Written by Ugur Bozkaya, Latest Revision June 25, 2014.)
No matter how ‘freeze_core’ is set,
FREEZE_CORE => TRUE
FREEZE_CORE => FALSE
the number of the frozen orbitals is zero
IRREP FC OCC VIR FV
==============================
A1 0 3 9 0
A2 0 0 1 0
B1 0 1 4 0
B2 0 1 4 0
==============================
and the mp2 total energies in both cases are the same -100.24068891697287
Not a bug, but that’s a reasonable impression to get. Orbital spaces are stored in the Wavefunction object (including frozen-core-ness in an SCF wfn). An even though that property doesn’t effect the SCF, logic for the source-of-truth of orbital spaces is so ticklish (e.g., https://github.com/psi4/psi4/issues/483) and wavefunction passing is so new that we’re conservative and not allowing user resetting spaces on an existing wfn. EDITED TO ADD: The MP2 code doesn’t respond directly to the set freeze_core but takes it off the wfn. END EDIT
So, your input will run just fine without reusing the scf wfn:
Lori, thanks for explanations. It is working now. An another short question: The print command prints to the system output, not to the output file defined in the psi4 command in -o out_file_name. Is it possible to redirect the print output to that file?