Error with Pb scf calculation

1

Hello,

When I run a Pb atom calculation I get an error. However, when I run a Ne atom, it runs okay.

Input: For Pb
#Any line starting with the # character is a comment line #! Sample HF/LANL2DZ memory 2000 mb molecule Pb { Pb 0 0 0 } set basis LANL2DZ energy(‘scf’)

Error: for Pb
Traceback (most recent call last): File “C:\Users\shiva\miniconda3\Scripts\psi4-script.py”, line 337, in exec(content) File “”, line 26, in File “C:\Users\shiva\miniconda3\lib\site-packages\psi4\driver\driver.py”, line 501, in energy wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs) File “C:\Users\shiva\miniconda3\lib\site-packages\psi4\driver\procrouting\proc.py”, line 2455, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) File “C:\Users\shiva\miniconda3\lib\site-packages\psi4\driver\procrouting\proc.py”, line 1571, in scf_helper base_wfn = core.Wavefunction.build(scf_molecule, core.get_global_option(‘BASIS’)) File “C:\Users\shiva\miniconda3\lib\site-packages\psi4\driver\p4util\python_helpers.py”, line 126, in _core_wavefunction_build basis = core.BasisSet.build(mol, “ORBITAL”, basis, quiet=quiet) File “C:\Users\shiva\miniconda3\lib\site-packages\psi4\driver\p4util\python_helpers.py”, line 112, in _pybuild_basis psibasis = core.BasisSet.construct_from_pydict(mol, basisdict, puream) RuntimeError: Fatal Error: BasisSet contains ECP shells but libecpint addon not enabled. Re-compile with -D ENABLE_ecpint=ON. Error occurred in file: D:\a\1\s\psi4\src\export_mints.cc on line: 145 Printing out the relevant lines from the Psithon → Python processed input file: Pb = geometry(“”" Pb 0 0 0 “”",“Pb”) core.IO.set_default_namespace(“Pb”) core.set_global_option(“BASIS”, “LANL2DZ”) → energy(‘scf’) !----------------------------------------------------------------------------------! ! ! ! Fatal Error: BasisSet contains ECP shells but libecpint addon not enabled. Re- ! ! compile with -D ENABLE_ecpint=ON. ! ! Error occurred in file: D:\a\1\s\psi4\src\export_mints.cc on line: 145 ! ! ! !----------------------------------------------------------------------------------!

Input for Ne
#Any line starting with the # character is a comment line #! Sample HF/LANL2DZ memory 2000 mb molecule Ne { Ne 0 0 0 } set basis LANL2DZ energy(‘scf’)

What should I be doing different for Pb? Is it something do with the way psi4 was compiled?

Thanks for your time and support.

Best,
Shivangi

2

Please read and follow our best practices for posting topics. Your files are extremely difficult to read.

Yes, we will need to know how you installed Psi. You need libecpint to do this calculation, which you do not have on your installation, for some reason.

3

Sorry about that.

I used the following command to install psi4 on a windows machine (64 bit) via mini conda
conda install psi4 python=3.8 -c psi4

4

Unfortunately, it doesn’t look like there’s a libecpint package available for Windows, https://anaconda.org/search?q=libecpint . Can you get to a Linux machine?

iirc, there’s a missing dependency of libecpint on Windows, and I had a plan for how to build it out on conda-forge, but I haven’t gotten to it yet.

5

A post was split to a new topic: ECPint Not Detected

6

I am using psithon (psi4 in windows), whenever i try to use ECP for Ti atom, i get

BasisSet contains ECP shells but libecpint addon not enabled. Re- !
! compile with -D ENABLE_ecpint=ON

What can I do?

7

Since the error message talks about compiling Psi, how did you install it?

EDIT: I temporarily split this topic into a new one because I wasn’t reading carefully. My mistake.

8

Hello,

I eventually have a Linux machine!
What command should I be using on the Linux machine to install psi4 so that I can run QM calculations on systems containing Pb and Cd.

Many thanks,
Shivangi

9

The Linux psi4 conda package includes libecpint in any version >=1.6 (May 2022). So usual conda procedures should get you what you need. Install v1.7+ | Installs