[CP2K-user] [CP2K:16608] NMR: isotope: case 119Sn

Victor Volkov volkovskr at gmail.com
Thu Feb 17 06:56:48 UTC 2022

Dear CP2K members
good evening/morning.

I wish to ask your opinion about definition of isotopes to compute NMR.

For example, Gaussian instructed me that, 
for example, in the case of Tin, 
there are four isotopes that Gaussian has data for: 
*A) 118Sn, AtmWgt=117.9018, Spin=0, NMagM=0.0, NQMom=0.0*
*B) 116Sn, AtmWgt=115.9021, Spin=0, NMagM=0.0, NQMom=0.0*
*C) 117Sn, AtmWgt=116.9031, Spin=1, NMagM=-1.00105, NQMom=0.0*
*D) 119Sn, AtmWgt=118.9034, Spin=1, NMagM=-1.04729, NQMom=-12.80*

"AtmWgt" is the isotope mass in amu units, 
"Spin" is the nuclear spin in units of 1/2, 
"NMagM" is the nuclear magnetic moment in nuclear magneton units, 
"NQMom" the nuclear quadrupole moment. 

Therefore, an instructions for 119Sn would be
*Sn(Iso=119,Spin=1,NMagM= -1.04729, NQMom=-12.80)* 

If I understand right, 
in order to condition such isotope under CP2K, 
it would be necessary to elaborate &BS T section.

However, it is not clear how to address 
the nuclear magnetic moment 
and  the nuclear quadrupole moment.

I hope you would find the question valuable to answer,
as it may be generic enough (informative for many).

Thank you for your time and attention.

With best regards,

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