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Releases: sunqm/libcint

Libcint 4.0.0

27 Sep 08:34
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  • API Change. PTR_LIGHT_SPEED is replaced with PTR_EXPCUTOFF. Integral screening parameter can be passed through env[PTR_EXPCUTOFF]
  • Add short-range integrals for range-separation
  • Handle linear dependency in Rys polynomial
  • Avoid calling exit function (issue #41)

Libcint 3.1.1

26 Aug 00:19
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  • Add p orbital convention (py, pz, px)

Libcint 3.0.20

14 May 06:49
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  • Fix integral ggkin

Libcint 3.0.19

01 Dec 06:17
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Support fractional nuclear charges

Libcint 3.0.18

03 Jul 00:54
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  • Fix undefined varialbe in nabla-rinv integral
  • Add integral < i | nabla-rinv | j >

Libcint 3.0.17

14 Jun 07:31
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  • 2nd order derivatives for 3c2e integral
  • 3c2e and 2c2e integrals for Gaussian type geminals

Libcint 3.0.15

19 Mar 05:45
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  • F12 second derivatives
  • Add integrals for Gaussian type geminals
  • Add 4th order derivatives of 2e integrals

Libcint 3.0.14

23 Nov 09:15
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Add F12 integral derivatives

Libcint 3.0.13

14 Jun 21:07
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Add integrals for multipole operators

Libcint 3.0.12

01 May 17:31
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New integrals for the dipole operator with small components