ncpchem

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ncpchem:example_inputs

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ncpchem:example_inputs [2025/04/22 22:55]
47.128.39.250 old revision restored (2024/10/15 22:58) 		ncpchem:example_inputs [2025/04/23 16:46] (current)
47.128.54.254 old revision restored (2025/01/11 10:25)
Line 1: Line 1:
- 
-=== Example input file === 
- 
 <file txt hf_dc.inp> <file txt hf_dc.inp>
 **DIRAC **DIRAC
Line 37: Line 34:
  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 · Last modified: 2025/04/23 16:46 by 47.128.54.254

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