运算过程出如下警告
...WARNING (SYMORB.SRC)...
THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE.
THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS 4.105681E-08
THERE ARE 4 EIGENVALUES LESS THAN QMTTOL= 1.00E-06
EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE,
IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE.
THIS WILL MOST LIKELY CHANGE THE ENERGY ON THE ORDER OF TENS OF MICROHARTREES,
DEPENDING ON THE NUMBER OF ORBITALS REMOVED. THE VALUE OF QMTTOL CAN BE
CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW 1.0E-07 PROBABLY WON'T
CONVERGE. EIGENVALUES BETWEEN 1.0E-07 AND 1.0E-06 MAY REQUIRE LOOSENING OF
THE DENSITY CRITERION (CONV IN $SCF), MORE ACCURATE INTEGRAL EVALUATION
(ICUT=11 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX
CONSTRUCTION (FDIFF=.FALSE. IN $SCF), OR CHANGING THE SCF CONVERGER
(DIIS=.TRUE. IN $SCF).
* * * * * WARNING * * * * *
POSSIBLE LINEAR DEPENDENCE PROBLEMS DETECTED, INPUT QMTTOL= 1.0E-06,
WITH 7 OVERLAP EIGENVALUES LYING BETWEEN 1.0E-05 AND QMTTOL.
IF YOU EXPERIENCE SCF CONVERGENCE DIFFICULTIES WITH THE DENSITY ALMOST BU TNOT QUITE CONVERGED, YOU MAY NEED TO LOOSEN -QMTTOL- BY A FACTOR 5 TO 10.
结果第二个分子经BSSE校正后能量变成0了，最后结果也不对了
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MONOMER ENERGY
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MONOMER 1
OWN BASIS ALL BASIS IN SUPER MOL
T 856.87716431 856.87599877 856.89699203
V -3609.66608095 -3609.68774089 -3609.68263317
X 21.38265043 21.38090557 21.38315263
J 1107.60929837 1107.63264078 1107.63087046
N 795.93867813 795.93867813 795.93867813
EC -4.27906297 -4.27895366 -4.27881161
E -860.26098952 -860.27877283 -832.11175152
MONOMER 2
OWN BASIS ALL BASIS IN SUPER MOL
T 305.08600156 305.37436656 305.09494161
V -1175.83306820 -1161.23094758 -1175.74461142
X 10.27339460 9.95491607 10.27160225
J 339.27497093 326.00142796 339.20487460
N 229.32927141 229.32927141 229.32927141
EC -1.98385781 -1.91145511 -1.98333319
E -306.47776883 0.00000000 -293.82725474
最后结果也不对
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ALL BASIS SET HARTREE KCAL/MOL
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ELECTROSTATIC ENERGY ES= -264.374218 -165897.47
EXCHANGE ENERGY EX= -0.000057 -0.04
REPULSION ENERGY REP= 0.027173 17.05
POLARIZATION ENERGY POL= -42.041178 -26381.26
DFT DISPERSION ENERGY DISP= -0.087536 -54.93
TOTAL INTERACTION ENERGY HF OR DFT E= -306.475816 -192316.64