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Using standardized inputs for testing

See original GitHub issue

A suggestion to make sure test inputs for all programs are standarized on coordinates, basis sets, and functionals came up during a discussion with @ATenderholt and @langner.

I have access to versions of Firefly GAMESS(US) Gaussian Mopac NWChem Orca Psi4 and Dalton is going LGPL in mid-August 2017.

ADF and Molpro are listed as available but don’t work 😕

Issue Analytics

State:
Created 6 years ago
Comments:11 (11 by maintainers)

Top GitHub Comments

1reaction

berquistcommented, Aug 13, 2017

This is an opportunity to handle https://github.com/cclib/cclib/issues/201 and https://github.com/cclib/cclib/issues/45.

1reaction

gaursagarcommented, Aug 9, 2017

I am using Input coordinates used in Datlon, because they are quite common in other programs.

For C atom based inputs C 0.0 0.0 0.0

dvb:

    C    -1.4152533224   0.2302217854   0.0000000000
    C     1.4152533224  -0.2302217854   0.0000000000
    C    -0.4951331558   1.3144608674   0.0000000000
    C     0.4951331558  -1.3144608674   0.0000000000
    C     0.8894090436   1.0909493743   0.0000000000
    C    -0.8894090436  -1.0909493743   0.0000000000
    H    -0.8795511985   2.3437343748   0.0000000000
    H     0.8795511985  -2.3437343748   0.0000000000
    H     1.5779041557   1.9450061275   0.0000000000
    H    -1.5779041557  -1.9450061275   0.0000000000
    C     2.8845844962  -0.5210893778   0.0000000000
    C    -2.8845844962   0.5210893778   0.0000000000
    H     3.1403356810  -1.5919605685   0.0000000000
    H    -3.1403356810   1.5919605685   0.0000000000
    C     3.8800428103   0.3822535424   0.0000000000
    C    -3.8800428103  -0.3822535424   0.0000000000
    H     3.6946765858   1.4624389570   0.0000000000
    H    -3.6946765858  -1.4624389570   0.0000000000
    H     4.9316453546   0.0711049543   0.0000000000
    H    -4.9316453546  -0.0711049543   0.0000000000

water: (The converted Z-matrix)

O    0.000000   0.000000   0.000000
H    0.990000   0.000000   0.000000
H   -0.272881   0.951649   0.000000

Others are listed in the doc linked above.

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