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Commits on Nov 22, 2023

• Commit with lots of stuff - mostly experiments with formamide, but I don't really remember its total extent.

  diegoarmino

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Commits on Oct 30, 2019

• added pbe calcs

  diegoarmino

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• modified python scripts

  diegoarmino

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• more calcs

  diegoarmino

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• more debug. Opt does not work yet

  diegoarmino

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• still debugging

  diegoarmino

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• Fixed Tensor of ineertia calculation. The previous method seems to be numerically unstable.

  diegoarmino

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Commits on Oct 29, 2019

• debugging

  diegoarmino

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• debugging calc_deltas

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• some changes into calc_delta. Modified dimensions for work and iwork.

  diegoarmino

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• added print of ground and excited coords before and after reorientation

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• updated calc_deltas so it centers and orients the molecule.

  diegoarmino

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• more calcs

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Commits on Oct 28, 2019

• more calcs

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• More calculations of formamide with solvent

  diegoarmino

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Commits on Oct 27, 2019

• Merge branch 'master' of https://github.com/diegoarmino/specpy

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• more calculations td optimizations

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Commits on Oct 25, 2019

• closest approach to interference in formamide

  diegoarmino

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Commits on Oct 24, 2019

• ajkdlfajl

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Commits on Oct 23, 2019

• caca

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• finished td calculation for formamide at cam-b3lyp/aug-cc-pvtz level

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• caca

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• added cam-b3lyp-aug-ccpvtz for fomrmaide

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Commits on Oct 21, 2019

• calc camb3lyp formamide also cas and eomccsd

  diegoarmino

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• formamide calculations

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Commits on Oct 18, 2019

• some shit.

  diegoarmino

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• added multi-electronic state raman. Debugging.

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Commits on Oct 15, 2019

• added some calculations, no new code

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Commits on Oct 8, 2019

• Merge branch 'master' of https://github.com/diegoarmino/specpy

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• caa

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• delv = qmcoords - excoords)* sqrt(atmass)

  diegoarmino

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• Corrected bug: Geometry in gaussian chk file is in bohrs but I was previously converting it to angstroms. Now it is in bohrs.

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Commits on Oct 7, 2019

• caca

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• debugging excited state displacements.

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Commits on Oct 5, 2019

• cosas y cositas

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