ncpchem

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ncpchem:example_inputs

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ncpchem:example_inputs [2024/04/16 09:53]
114.119.159.210 old revision restored (2010/12/15 12:21) 		ncpchem:example_inputs [2024/04/18 01:28]
114.119.158.113 old revision restored (2023/08/25 07:30)
Line 1: Line 1:
 +
 +=== Example input file ===
 +
 <file txt hf_dc.inp> <file txt hf_dc.inp>
 **DIRAC **DIRAC
Line 34: Line 37:
  1..oo  1..oo
 *END OF *END OF
 +</file>
 +
 +=== Example molecule file ===
 +
 +The Re basis set is [[ncpchem:basis_sets|here]].
 +<file txt peter_re.mol>
 +INTGRL
 +.
 +.
 +C   5    0         A
 +       1.    18
 +H    -0.371985    0.361158    3.360173
 +H    -1.249933    1.668296    2.543733
 +H     0.344635    1.986269    3.274158
 +H     0.120546    3.752633    1.079121
 +H    -1.249966    2.999393    0.231132
 +H     0.105649    3.682243   -0.698671
 +H     1.191978    2.703717   -2.248509
 +H     1.584274    1.076792   -2.839124
 +H     2.822191    2.034025   -2.007816
 +H     2.665297   -1.030894   -1.952742
 +H     2.882367   -1.953814   -0.453257
 +H     3.836952   -0.479981   -0.736552
 +H     2.010513   -2.217677    1.677096
 +H     0.926877   -1.498650    2.881732
 +H     2.598293   -0.909713    2.731438
 +H     0.403175   -0.955628   -2.732366
 +H    -1.337427   -1.268628   -2.460953
 +H    -0.787617    0.400139   -2.654302
 +LARGE BASIS cc-pVDZ
 +       6.    11
 +C     1.302198   -0.232434    1.157759
 +C     1.777827   -0.105898   -0.209300
 +C     1.339234    1.207806   -0.692280
 +C     0.536890    1.802365    0.281770
 +C     0.412866    0.891082    1.412460
 +C    -0.250350    1.242395    2.714657
 +C    -0.155636    3.128356    0.213057
 +C     1.746534    1.785291   -2.013584
 +C     2.840718   -0.938079   -0.870808
 +C     1.725857   -1.273323    2.161382
 +C    -0.506484   -0.578918   -2.241290
 +LARGE BASIS cc-pVDZ
 +       8.     1
 +O    -0.905077   -2.173340    0.222830
 +LARGE BASIS cc-pVDZ
 +      17.     1
 +Cl   -2.461520    0.597973   -0.244869
 +LARGE BASIS cc-pVDZ
 +      75.     1
 +Re   -0.412209   -0.595166   -0.098696
 +LARGE BASIS pnc_ir
 +FINISH
 </file> </file>
ncpchem/example_inputs.txt ยท Last modified: 2024/04/29 09:18 by 114.119.152.167

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