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注册: 2013-09-03
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专业: 理论和计算化学

[交流] GAMESS的inp里面$VEC这块是怎么生成的？从GAMESS的输出文件里.out里读取不到么？已有2人参与

下面是exam19的原文：
! EXAM 19.
! Spin-orbit coupling example.
! This run duplicates the results shown in Table 3 of
! T.R.Furlani, H.F.King, J.Chem.Phys. 82, 5577-83(1985),
! GAMESS 1e-= 114.3851, 2e-= -49.4168, lit=114.38,-49.42
!
! Energies for the singlet CI are
! State= 1 Energy = -54.868531216 (1-delta)
! State= 2 Energy = -54.868531216 (1-delta)
! State= 3 Energy = -54.798836732 (1-sigma-plus)
! Energies for the triplet CI are
! State= 1 Energy = -54.938225701 (3-sigma-minus)
! Final energies of all 6 levels in the pi**2 configuration,
! after diagonalization of the spin-orbit Hamiltonian, are
! BREIT RELATIVE E= -15296.570, -15296.432, -15296.432,
! BREIT RELATIVE E= 0.0, 0.0, and +15296.570 wavenumbers.
! If run as OPERAT=HSO1, with ZEFF taken as true atomic Z,
! then inclusion of only the 1e- operator is 114.3851, and
! ZEFF RELATIVE E= -15296.859, -15296.432, -15296.432,
! ZEFF RELATIVE E= 0.0, 0.0, and +15296.859 wavenumbers.
!
! Why are there six levels? The singlet-delta is two roots,
! the singlet-sigma-plus is a third.  During the CI, the
! spatial triplet-sigma-minus is one CSF, with alpha/alpha
! spin, hence IROOTS=3,1.  The final spin-orbit Hamiltonian
! includes all three triplet spin states, namely adding the
! ab+ba and beta/beta triplets.  So, 2+1+3=6 levels.  You
! can work out for yourself these have the quantum number
! omega=0,0,1,2.  Only the omega=0 states can interact,
! raising the triplet's degeneracy and slightly affecting
! the singlet-sigma-plus state's position.
!
! Note that the lower multiplicity DRT1 is done in C1
! symmetry to generate both components of the delta state.
!
$CONTRL SCFTYP=NONE MULT=3 CITYP=GUGA RUNTYP=TRANSITN
      UNITS=BOHR $END
$SYSTEM TIMLIM=1 $END
$BASIS  GBASIS=N31 NGAUSS=6 $END
$TRANST OPERAT=HSO2 NFZC=3 NOCC=5 NUMVEC=1 NUMCI=2
      IROOTS(1)=3,1 $END
$DRT1 GROUP=C1  IEXCIT=2 NFZC=3 NDOC=1 NVAL=1 $END
$DRT2 GROUP=C4V IEXCIT=2 NFZC=3 NALP=2 $END
$DATA
Imidogen radical
Cnv 4

Nitrogen 7.0
Hydrogen 1.0    0.0 0.0 1.9748
$END

--- ROHF ORBITALS --- GENERATED AT 12:04:18 29 MAR 90 ( 88)
IMIDOGEN RADICAL
E(ROHF)= -54.9382257007, E(NUC)= 3.5446627507, 8 ITERS
$VEC1
1  1 9.97073281E-01 1.91214515E-02 0.00000000E+00 0.00000000E+00 2.36016032E-03
1  2-9.66111886E-03 0.00000000E+00 0.00000000E+00-2.13067963E-03-5.62009080E-04
1  3 3.44278483E-03
2  1-1.79300889E-01 4.10265484E-01 0.00000000E+00 0.00000000E+00 2.27571384E-01
2  2 3.83219392E-01 0.00000000E+00 0.00000000E+00 1.18321655E-01 2.61608099E-01
2  3 7.12373427E-02
3  1-1.26216963E-01 2.78613459E-01 0.00000000E+00 0.00000000E+00-4.52995544E-01
3  2 4.82312187E-01 0.00000000E+00 0.00000000E+00-2.72710767E-01-2.31321603E-01
3  3-2.10846345E-01
4  1 0.00000000E+00 0.00000000E+00-6.71321829E-01 0.00000000E+00 0.00000000E+00
4  2 0.00000000E+00-4.70445403E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
4  3 0.00000000E+00
5  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.71321829E-01 0.00000000E+00
5  2 0.00000000E+00 0.00000000E+00 4.70445403E-01 0.00000000E+00 0.00000000E+00
5  3 0.00000000E+00
6  1 7.36851433E-02-1.43290334E-01 0.00000000E+00 0.00000000E+00-3.26478078E-01
6  2-1.02184944E+00 0.00000000E+00 0.00000000E+00-8.07276620E-01 7.82959641E-02
6  3 1.76226457E+00
7  1 0.00000000E+00 0.00000000E+00-9.58419043E-01 0.00000000E+00 0.00000000E+00
7  2 0.00000000E+00 1.07141084E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7  3 0.00000000E+00
8  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.58419043E-01 0.00000000E+00
8  2 0.00000000E+00 0.00000000E+00-1.07141084E+00 0.00000000E+00 0.00000000E+00
8  3 0.00000000E+00
9  1-6.00738465E-02 5.99272598E-01 0.00000000E+00 0.00000000E+00-7.39008372E-01
9  2-3.36089417E-01 0.00000000E+00 0.00000000E+00 1.18000819E+00-5.28801067E-01
9  3-3.52885757E-02
10  1 1.39256694E-04 6.71797254E-01 0.00000000E+00 0.00000000E+00-3.93535986E-01
10  2-9.13508814E-01 0.00000000E+00 0.00000000E+00-3.04066289E-01 1.21292686E+00
10  3-4.07553827E-01
11  1 5.08094255E-02-1.41498587E+00 0.00000000E+00 0.00000000E+00-6.27815314E-01
11  2 2.22349514E+00 0.00000000E+00 0.00000000E+00 1.15113704E+00 3.26442418E-01
11  3-1.58015531E+00
$END
$VEC这部分是怎么generate出来的？

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