示例:NBO分析:NMR化学换档

Download CH4_nmrnbo.run

示例显示了CH的NMR屏蔽计算的NBO分析4 .

由于之后的NBO分析,有些关键字是必要的。使用核心区域中更高的集成精度(关键集成的子项armsph)。首先执行标量相同的计算,并制作标量相同的局部轨道。接下来,完成旋转轨道耦合ADF计算,并在标量相对论局部轨道中分析进行NMR屏蔽常数的计算。

$ADFBIN/adf << eor
ATOMS
 C 0.0000 0.0000 0.0000
 H 0.6316 0.6316 0.6316
 H 0.6316 -0.6316 -0.6316
 H -0.6316 0.6316 -0.6316
 H -0.6316 -0.6316 0.6316
END
save TAPE15
FULLFOCK
AOMAT2FILE
BASIS
 type DZP
 core None
END
BeckeGrid
 Quality good
End
relativistic scalar zora
eor

$ADFBIN/adfnbo << eor
write
spherical
fock
TESTJOB
end input
eor

rm adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48

$ADFBIN/gennbo6 FILE47

$ADFBIN/adfnbo << eor
 copy
 spherical
 fock
end input
eor

rm adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48
rm TAPE15 TAPE21 logfile

$ADFBIN/adf << eor
ATOMS
 C 0.0000 0.0000 0.0000
 H 0.6316 0.6316 0.6316
 H 0.6316 -0.6316 -0.6316
 H -0.6316 0.6316 -0.6316
 H -0.6316 -0.6316 0.6316
END
BASIS
 type DZP
 core None
END
SYMMETRY nosym
BeckeGrid
 Quality good
End
relativistic spinorbit zora
end input
eor

rm TAPE15 TAPE10 logfile SINFO IINFO

$ADFBIN/nmr << eor
nmr
 atoms 2 1
 u1k best
 out iso tens
end
analysis
 print 0.01
 canonical
 nbo
 components
end
end input
eor