示例:Damped Verdet常数:丙烯

Download DampedVerdet.run

在AORESPONSE键中指定子项MAGTROT以计算verdet常量。这里它与寿命密钥一起指定,使得将计算阻尼脉冲常数的真实和虚部。

$ADFBIN/adf <<eor
title Propene

ATOMS
C   0.867000     1.441800     3.000000
C   0.849400     2.777300     3.000000
C   2.115500     0.591200     3.000000
H  -0.088300     0.909000     3.000000
H  -0.085900     3.336500     3.000000
H   1.772400     3.363200     3.000000
H   2.737100     0.793300     2.115200
H   1.876900    -0.479100     3.000000
H   2.737100     0.793300     3.884800
END

basis
 type DZP
 core None
end

symmetry nosym
allpoints

BeckeGrid
 quality good
End

XC
 Model SAOP
END

noprint sfo

aoresponse
 scf  converge 1d-5 iterations 25
 frequency 1 0.2 Hartree
 ALDA
 giao
 magoptrot
 lifetime 0.007
end

end input
eor