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Hi PySCF Developers,
I am interested in doing some coding to accelerate the SGX module but wanted to ask for feedback and advice first since I'm new to molecular integral evaluation. I did some bas…
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Should "for v in range(n1+n2+1+r1z+1)" (line 282 and 335) be "for v in range(n1+n2+1+r1z)"?
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**Describe the bug**
The required local memory costs for integral calculation with the Simint library are significantly higher than those for the Texas and McMurchie-Davidson integral libraries.
…
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**Describe the bug**
I'm running a CCSD calculation with a large basis set (cc-pCV6Z) on a water molecule. With some non-default settings, I can get the calculation to converge, albeit slowly, usin…
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If you have a moment please could you help me with this @jjgoings. It follows on from our discussions on RTHF and in particular on oscillator strength and transition dipole. As I mentioned in my last …
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Hi,
Thanks for the great repo! I'm learning a lot from this.
It seems like the two-electron integrals produces a lot of zeros, even if the central positions are close to each other (or even exactl…
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Hi Josh,
As requested this is all I know at the moment.
**ANGULAR MOMENTUM**
*MMD*
water = """
0 1
O 0.000000000 -0.075791844 0.000000
H 0.866811829 0.60…
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`compute_external_potential(shell1, center1, shell2, center2, conventions, point_charges, point_coords)`
Compute the potential due to a product of 2 shells of Gaussians with an array of point charg…
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Given 4 `shells` and `centers` compute integrals.
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I have run a calculation of the orbital energies of He by running:
from mmd.molecule import *
from mmd.scf import *
from mmd.postscf import *
import numpy as np
# r…