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Tagged with ab-initio molecular-structure
3 questions
1
vote
0
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Resource estimate for ab initio calculation [closed]
I have recently come across this very intriguing paper “The Fundamental Vibration of Molecular Hydrogen”.
I have asked the authors the following naïve questions directly via email?
What was the ...
- 245
3
votes
2
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463
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Effective core potential and Gaussian basis set
Is using the effective core potential (ECP) and Gaussian basis set simultaneously in ab initio calculation a valid approach? For example, is it correct to use ECP for one of the atoms and, instead of ...
- 123
1
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0
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63
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Calculating the Molecular Orbitals of a Molecular State [closed]
I am performing ab initio calculations on a heteronuclear diatomic compound using the MRCI method on the MOLPRO quantum chemistry package. I obtained the molecular states of the compound but I was ...
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