26.2 NH\(_3\) Input for a RHF Calculation

Main File control

$title
NH3 c3v SVP
$symmetry c3v
$coord    file=coord
$atoms
   basis =def-SVP
$pople   AO
$basis    file=basis
$scfmo    file=mos
$closed shells
 a1      1-3                                    ( 2 )
 e       1                                      ( 2 )
$scfiterlimit       30
$scfconv        7
$energy    file=energy
$grad    file=grad
$end

File coord

$coord
     .00000000000000       .00000000000000       .54561506935122      n
    -.87806233111566      1.52084856970468      -.18187168978374      h
    -.87806233111566     -1.52084856970468      -.18187168978374      h
    1.75612466223131       .00000000000000      -.18187168978374      h
$intdef
# definitions of internal coordinates
   1 k  1.0000000000000 stre    4    1           val=   1.90084
   2 k  1.0000000000000 bend    4    3    1      val= 106.27756
        1.0000000000000 bend    3    2    1
        1.0000000000000 bend    2    4    1
$end

File basis

$basis
*
n def-SVP
# n     (7s4p1d) / [3s2p1d]     {511/31/1}
*
   5  s
  1712.8415853     -.53934125305E-02
  257.64812677     -.40221581118E-01
  58.458245853     -.17931144990
  16.198367905     -.46376317823
  5.0052600809     -.44171422662
   1  s
  .58731856571      1.0000000000
   1  s
  .18764592253      1.0000000000
   3  p
  13.571470233     -.40072398852E-01
  2.9257372874     -.21807045028
  .79927750754     -.51294466049
   1  p
  .21954348034      1.0000000000
   1  d
  1.0000000000      1.0000000000
*
h def-SVP
# h     (7s) / [3s]     {511}
*
   3  s
  13.010701000      .19682158000E-01
  1.9622572000      .13796524000
  .44453796000      .47831935000
   1  s
  .12194962000      1.0000000000
   1  p
  .80000000000      1.0000000000
*
$end

File mos

$scfmo    expanded   format(4d20.14)
     1  a1     eigenvalue=-.15633041862301D+02   nsaos=10
 .98699003163455D+00-.47221435341751D-01 .55873125006179D-02-.48016374887169D-02
 .26746008768233D-02 .20823779196149D-03 .14270460008808D-01 .90849517503597D-02
 .58676121352806D-03 .29091871198884D-03
     2  a1     eigenvalue=-.99896275238736D+00   nsaos=10
 .26412162337482D+00 .51846472345768D+00 .37623729061179D+00-.77139882704089D-02
-.47252329287316D-02-.21494050853221D-02 .11795673774658D+00 .83316086019184D-01
-.11229203933488D-01-.27038186251429D-02
     3  a1     eigenvalue=-.57101279949392D+00   nsaos=10
-.35584199011701D-01-.96938258881594D-01-.70254605702716D-01 .65569041318341D+00
-.44746149963029D+00 .40094287741992D-03 .51691151834284D-01 .47722350097160D-01
 .19189122068531D-02 .56638497851180D-03
     1  e      eigenvalue=-.64374209294851D+00   nsaos=9
-.49313475446075D+00 .33757893447603D+00-.76142296567409D-04-.74524664248740D-04
-.26407572210452D+00-.22619038902975D+00-.50035170531670D-05-.12199166245418D-03
 .63021657663245D-04
$end