exam27: AM1法によるNH3のDRC（動的反応座標）計算の例

! EXAM27.
! NH3 semi-empirical DRC calculation
!
! The dynamic reaction coordinate is initiated at the
! planar inversion transition state, with a velocity
! parallel to the mode with imaginary frequency. The
! reactive trajectory is given one kcal/mole energy in
! excess of the amount needed to traverse the barrier.
! The trajectory is analyzed in terms of the equilibrium
! geometry's coordinates and normal modes. Because
! this is a test run, the trajectory is stopped after
! a much too short time interval.
!
! The last point on the trajectory has
! T=0.00163, V=-9.12874, E=-9.12710,
! q(L6)=-0.153112, p(L6)=-0.014313,
! velocity(H,z)=0.028857623667
!
$CONTRL SCFTYP=RHF RUNTYP=DRC $END
$SYSTEM timlim=1 $END
$BASIS GBASIS=AM1 $END
$DATA
ammonia...DRC starting from the planar transition state
C1
NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000
HYDROGEN 1.0 -0.4882960784 0.8457536168 0.0000000000
HYDROGEN 1.0 -0.4882960784 -0.8457536168 0.0000000000
HYDROGEN 1.0 0.9765921567 0.0000000000 0.0000000000
$END
$DRC NPRTSM=1 NSTEP=10 DELTAT=0.1 NMANAL=.TRUE. EKIN=1.0 HESS2=MIN
VEL(1)=0.0 0.0 -0.1128,
0.0 0.0 0.5213,
0.0 0.0 0.5213,
0.0 0.0 0.5213
C0(1)=0.0000000000 0.0000000000 0.0291576578
-0.4692651161 0.8127910232 -0.3097192193
-0.4692651161 -0.8127910232 -0.3097192193
0.9385302321 0.0000000000 -0.3097192193 $END

------ hessian at the reference geometry, which is the
------ pyramidal minimum given as C0 above.

$HESS2
ENERGY IS -9.1354556210 E(NUC) IS 6.8369847904
1 1 6.16231432E-01 3.45452916E-11-1.03923982E-05-1.35977630E-01 1.20300561E-01
1 2-7.41222813E-02-1.35977630E-01-1.20300561E-01-7.41222814E-02-3.44360253E-01
1 3 0.00000000E+00 1.48254955E-01
2 1 3.45452916E-11 6.16231430E-01 2.07271754E-10 1.20308981E-01-2.74894516E-01
2 2 1.28389557E-01-1.20308981E-01-2.74894516E-01-1.28389558E-01-6.90905830E-11
2 3-6.65264796E-02 0.00000000E+00
3 1-1.03923982E-05 2.07271754E-10 1.92169462E-01-4.80897187E-02 8.32938368E-02
3 2-6.41938508E-02-4.80897190E-02-8.32938367E-02-6.41938506E-02 9.61794384E-02
3 3-1.38181166E-10-6.41938507E-02
4 1-1.35977630E-01 1.20308981E-01-4.80897187E-02 1.50621286E-01-1.44888687E-01
4 2 5.74462692E-02 1.39906797E-02-1.41370813E-02 7.29336737E-03-2.86000482E-02
4 3 3.87268495E-02-1.66433512E-02
5 1 1.20300561E-01-2.74894516E-01 8.32938368E-02-1.44888687E-01 3.17924331E-01
5 2-9.94998572E-02 1.41370814E-02-4.27969574E-02 1.50072590E-02 1.04526868E-02
5 3-2.06229578E-04 1.18738826E-03
6 1-7.41222813E-02 1.28389557E-01-6.41938508E-02 5.74462692E-02-9.94998572E-02
6 2 5.72335505E-02 7.29336720E-03-1.50072591E-02 3.54883183E-03 9.34998383E-03
6 3-1.38198709E-02 3.54883183E-03
7 1-1.35977630E-01-1.20308981E-01-4.80897190E-02 1.39906797E-02 1.41370814E-02
7 2 7.29336720E-03 1.50621286E-01 1.44888687E-01 5.74462694E-02-2.86000481E-02
7 3-3.87268495E-02-1.66433512E-02
8 1-1.20300561E-01-2.74894516E-01-8.32938367E-02-1.41370813E-02-4.27969574E-02
8 2-1.50072591E-02 1.44888687E-01 3.17924331E-01 9.94998571E-02-1.04526869E-02
8 3-2.06229618E-04-1.18738806E-03
9 1-7.41222814E-02-1.28389558E-01-6.41938506E-02 7.29336737E-03 1.50072590E-02
9 2 3.54883183E-03 5.74462694E-02 9.94998571E-02 5.72335505E-02 9.34998400E-03
9 3 1.38198708E-02 3.54883183E-03
10 1-3.44360253E-01-6.90905830E-11 9.61794384E-02-2.86000482E-02 1.04526868E-02
10 2 9.34998383E-03-2.86000481E-02-1.04526869E-02 9.34998400E-03 4.01575854E-01
10 3-1.29543719E-11-1.14892539E-01
11 1 0.00000000E+00-6.65264796E-02-1.38181166E-10 3.87268495E-02-2.06229578E-04
11 2-1.38198709E-02-3.87268495E-02-2.06229618E-04 1.38198708E-02-1.29543719E-11
11 3 6.69697633E-02 1.38181166E-10
12 1 1.48254955E-01 0.00000000E+00-6.41938507E-02-1.66433512E-02 1.18738826E-03
12 2 3.54883183E-03-1.66433512E-02-1.18738806E-03 3.54883183E-03-1.14892539E-01
12 3 1.38181166E-10 5.72335505E-02
$END

$CONTRL group

 $CONTRL SCFTYP=RHF RUNTYP=DRC $END

計算方法は制限Hartree-Fock法（閉殻）で、DRC（動的反応座標）計算を行う （RUNTYP=DRC）

COORDが指定されていないためCOORD=UNIQUEとみなされる。構造データは、対称性から一意な原子の直交座標のみを記述する

$SYSTEM group

 $SYSTEM TIMLIM=1 $END

計算の時間制限は1分 (TIMLIM=1)　指定しない場合は5,25,600分

$BASIS group

 $BASIS GBASIS=AM1 $END

AM1ハミルトニアンを用いる

$DATA group

 $DATA
ammonia...DRC starting from the planar transition state      ; タイトル
C1      ; 対称群 
NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000    ;　原子の名前（10文字以下）　原子番号　x y z
HYDROGEN 1.0 -0.4882960784 0.8457536168 0.0000000000
HYDROGEN 1.0 -0.4882960784 -0.8457536168 0.0000000000
HYDROGEN 1.0 0.9765921567 0.0000000000 0.0000000000
$END

距離の単位は$CONTR groupのUNITSで指定する。指定しない場合はÅ単位となる。角度の単位は度である。

$DRC group

 $DRC NPRTSM=1 NSTEP=10 DELTAT=0.1 NMANAL=.TRUE. EKIN=1.0 HESS2=MIN
VEL(1)=0.0 0.0 -0.1128,
0.0 0.0 0.5213,
0.0 0.0 0.5213,
0.0 0.0 0.5213
C0(1)=0.0000000000 0.0000000000 0.0291576578
-0.4692651161 0.8127910232 -0.3097192193
-0.4692651161 -0.8127910232 -0.3097192193
0.9385302321 0.0000000000 -0.3097192193 $END

開始点を含めて11点のDRCの計算を行う (NSTEP=10)　1ステップごとにDRの結果をファイル IRCDATAに書き出す (NPRTSM=1)
時間間隔は 0.1 fs (DELTAT=0.1)　指定しない場合は 0.1 fs
初期運動エネルギーは 1.0 kcal/mol (EKIN=1.0)　指定しない場合は 0.0 kcal/mol
参照構造は最低エネルギー構造 (HESS2=MIN)　　指定しない場合は MIN

VEL: 速度成分 (Bohr/fs)　　CO: Stationary reference pointの座標

$HESS group

 $HESS2
ENERGY IS -9.1354556210 E(NUC) IS 6.8369847904
1 1 6.16231432E-01 3.45452916E-11-1.03923982E-05-1.35977630E-01 1.20300561E-01
1 2-7.41222813E-02-1.35977630E-01-1.20300561E-01-7.41222814E-02-3.44360253E-01
1 3 0.00000000E+00 1.48254955E-01
2 1 3.45452916E-11 6.16231430E-01 2.07271754E-10 1.20308981E-01-2.74894516E-01
2 2 1.28389557E-01-1.20308981E-01-2.74894516E-01-1.28389558E-01-6.90905830E-11
2 3-6.65264796E-02 0.00000000E+00
3 1-1.03923982E-05 2.07271754E-10 1.92169462E-01-4.80897187E-02 8.32938368E-02
3 2-6.41938508E-02-4.80897190E-02-8.32938367E-02-6.41938506E-02 9.61794384E-02
3 3-1.38181166E-10-6.41938507E-02
4 1-1.35977630E-01 1.20308981E-01-4.80897187E-02 1.50621286E-01-1.44888687E-01
4 2 5.74462692E-02 1.39906797E-02-1.41370813E-02 7.29336737E-03-2.86000482E-02
4 3 3.87268495E-02-1.66433512E-02
5 1 1.20300561E-01-2.74894516E-01 8.32938368E-02-1.44888687E-01 3.17924331E-01
5 2-9.94998572E-02 1.41370814E-02-4.27969574E-02 1.50072590E-02 1.04526868E-02
5 3-2.06229578E-04 1.18738826E-03
6 1-7.41222813E-02 1.28389557E-01-6.41938508E-02 5.74462692E-02-9.94998572E-02
6 2 5.72335505E-02 7.29336720E-03-1.50072591E-02 3.54883183E-03 9.34998383E-03
6 3-1.38198709E-02 3.54883183E-03
7 1-1.35977630E-01-1.20308981E-01-4.80897190E-02 1.39906797E-02 1.41370814E-02
7 2 7.29336720E-03 1.50621286E-01 1.44888687E-01 5.74462694E-02-2.86000481E-02
7 3-3.87268495E-02-1.66433512E-02
8 1-1.20300561E-01-2.74894516E-01-8.32938367E-02-1.41370813E-02-4.27969574E-02
8 2-1.50072591E-02 1.44888687E-01 3.17924331E-01 9.94998571E-02-1.04526869E-02
8 3-2.06229618E-04-1.18738806E-03
9 1-7.41222814E-02-1.28389558E-01-6.41938506E-02 7.29336737E-03 1.50072590E-02
9 2 3.54883183E-03 5.74462694E-02 9.94998571E-02 5.72335505E-02 9.34998400E-03
9 3 1.38198708E-02 3.54883183E-03
10 1-3.44360253E-01-6.90905830E-11 9.61794384E-02-2.86000482E-02 1.04526868E-02
10 2 9.34998383E-03-2.86000481E-02-1.04526869E-02 9.34998400E-03 4.01575854E-01
10 3-1.29543719E-11-1.14892539E-01
11 1 0.00000000E+00-6.65264796E-02-1.38181166E-10 3.87268495E-02-2.06229578E-04
11 2-1.38198709E-02-3.87268495E-02-2.06229618E-04 1.38198708E-02-1.29543719E-11
11 3 6.69697633E-02 1.38181166E-10
12 1 1.48254955E-01 0.00000000E+00-6.41938507E-02-1.66433512E-02 1.18738826E-03
12 2 3.54883183E-03-1.66433512E-02-1.18738806E-03 3.54883183E-03-1.14892539E-01
12 3 1.38181166E-10 5.72335505E-02
$END

Return

2012 Copyright by Hiroshi Kihara