Two intermediates in VDENS require contractions of four-virtual Γ elements:
I(ia) +=
Γ(ab,cd)*<ib||cd>
I(ab) +=
Γ(ae,cd)*<be||cd>
Also, for UHF, evaluating the S2 expectation value requires Γ(ab,cd).
<α+|S2|β> = SAMP(pq)*D(pq) + SAMP(pqrs)*D(pqrs)
Instead of storing Γ(ab,cd) a direct algorithm is used to evaluate a number of distributions of Γ(ab,cd) and use them immediately.
Γ(ab,cd) = τ(ij,ab)*λ(cd,ij)
HF/AUG-CC-PVTZ/C2v on crisp
| Γ(abcd) stored | Γ(abcd) direct | |
| Wallclock time | 30.04 s | 52.96 s |
| System time | 6.43 s | 3.04 s |
| GAMLAM size | 72,613,888 B | 7,340,032 B |
H2/AUG-CC-PVQZ/D2h on crisp
| Γ(abcd) stored | Γ(abcd) direct | |
| Wallclock time | 76.60 s | 29.03 s |
| System time | 12.70 s | 4.71 s |
| GAMLAM size | 146,800,640 B | 1,572,864 B |