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ValeevGroup / mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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unknown bug in pt2r12 that leads to wrong result #26

Closed pchong90 closed 9 years ago

pchong90 commented 10 years ago

This happens when large basis set was used. For example, butadiene molecule with obs: aug-cc-pVQZ, cabs:aug-cc-pV5Z. CABS singles method gives reasonable result but r12 energy is too large.

I uploaded two output file here. The one that use old MPQC feature, and the one that use new MPQC with TiledArray.

Notice that CABS singles method is disabled in old MPQC.

pchong90 commented 9 years ago

I tested Cyclobutene with obs:cc-pVQZ-F12, cabs:cc-pVQZ-F12-CABS, dfbs:cc-pV5Z-RI. The result seems reasonable.