Freezing canonical orbitals! #2763
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Yes, use the frozen keyword argument:
https://pyscf.org/user/mp.html#frozen-orbitals
…On Sat, Apr 5, 2025 at 2:38 PM Mrinal Thapa ***@***.***> wrote:
Is there a way to freeze high-lying virtual orbitals in both *GHF* and
*RHF* calculations when performing MP2 or CCSD calculations in pyscf?
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With this option, can I get a MP2 1-density matrix of the shape [no+nvact, no+nvact] if I freeze the frontier orbitals? |
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Or using the pyscf/examples/cc/11-frozen_core.py Lines 58 to 63 in e518e2b |
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Yes, that is the shape you would get if you freeze the high-lying virtuals
(not the frontier orbitals).
…--
Timothy C. Berkelbach
Associate Professor, Department of Chemistry, Columbia University
Co-Director, Initiative for Computational Catalysis, Flatiron Institute
https://berkelbach.chem.columbia.edu
On Sun, Apr 6, 2025 at 5:26 PM Mrinal Thapa ***@***.***> wrote:
With this option, can I get a MP2 density matrix of the shape [no+nvact,
no+nvact] if I freeze the frontier orbitals?
Here, "no" is the number occupied, and "nvact" is the active number of
virtuals remaining.
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I am somehow getting the original shape of dm and t2 after running the mp2 kernel. |
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Ah yes, sorry, you have do |
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What I meant was that I am using this statement for frozen orbitals |
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Yes, I understand. You need to pass the keyword argument I described. Here is a full working example. |
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Is there a way to freeze high-lying virtual orbitals in both GHF and RHF calculations when performing MP2 or CCSD calculations in pyscf?
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