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psi4
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  - input.dat
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- mp2-grad1
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- numpy-array-interface
- olccd-freq1
- olccd-grad1
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- olccd1
- olccd2
- olccd3
- omp2-1
- omp2-2
- omp2-3
- omp2-4
- omp2-5
- omp2-grad1
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- omp2p5-1
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- omp2p5-grad1
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- omp3-1
- omp3-2
- omp3-3
- omp3-4
- omp3-5
- omp3-grad1
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- opt-freeze-coords
- opt-full-hess-every
- opt-irc-1
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- opt1-fd
- opt1
- opt11
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- opt14
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- opt16
- opt2-fd
- opt2
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- options1
- oremp-grad1
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- pcmsolver
- phi-ao
- props1
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- psi4numpy
- psimrcc-ccsd_t-1
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- psimrcc-ccsd_t-3
- psimrcc-ccsd_t-4
- psimrcc-fd-freq1
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- psimrcc-pt2
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- psithon1
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- pubchem1
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- python
- pywrap-alias
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- pywrap-checkrun-rhf
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- pywrap-db1
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- pywrap-molecule
- rasci-c2-active
- rasci-h2o
- rasci-ne
- rasscf-sp
- remp-energy1
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- sad-scf-type
- sad1
- sapt-compare
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- sapt-ecp
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- sapt-sf1
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- sapt10
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- scf-auto-cholesky
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- scf1
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- simint
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- soscf-dft
- soscf-large
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- stability1
- stability2
- stability3
- tdscf-1
- tdscf-2
- tdscf-3
- tdscf-4
- tdscf-5
- tdscf-6
- tdscf-7
- tu1-h2o-energy
- tu2-ch2-energy
- tu3-h2o-opt
- tu4-h2o-freq
- tu5-sapt
- tu6-cp-ne2
- v2rdm_casscf
- x2c-perturb-h
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- zaptn-nh2
- example_psi4rc_file
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tests
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cc6

loriab

update samples

Dec 11, 2020

3861420 · Dec 11, 2020

History

This branch is 46 commits behind psi4/psi4:master.

Name	Name	Last commit message	Last commit date
parent directory ..
input.dat	input.dat	Finally remembered to documend the QM/MM capabilities.	Jan 27, 2016
test.in	test.in	update samples	Dec 11, 2020

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