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InputOutputControl.md

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InputOutputControl.md

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1. Input/Output control

1.1 Basic Input

!HF DEF2-SVP
* XYA 0 1
O         -3.56626        1.77639        0.00000
H         -2.59626        1.77639        0.00000
H         -3.88959        1.36040       -0.81444
*

1.2 Read geometry from a file

!HF DEF2-SVP 
* XYZFILE 0 1 geom_init.xyz

where geom_init.xyz contains

3
test
O         -3.56626        1.77639        0.00000
H         -2.59626        1.77639        0.00000
H         -3.88959        1.36040       -0.81444
*

1.3 Store final geometry in a file

!HF DEF2-SVP Opt XYZFILE
* XYZFILE 0 1 geom_init.xyz
  • If the input file is test.com, the final geometry will be stored in the file test.xyz

1.4 Change basename

!HF DEF2-SVP OPT XYZFILE
%BASE "HF_SVP"
* XYZFILE 0 1 geom_init.xyz
  • If the input file is test.com, the final geometry will be stored in the file HF_SVP.xyz. All the files, expect the output file will have the basename "HF_SVP"