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Questions Tagged with "quantum chemistry"

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I get this error in Gaussian09 even though I have enough memory. "Error termination in NtrErr: NtrErr called from FIOCnC." Any suggestions?

1 answer

Matter Modeling Asked 2 years ago by QuantumX

Why are single excitations ignored in the MP2 component of double hybrid functional calculations?

1 answer

Matter Modeling Asked 2 years ago

Regarding oscillatory strength theoretical units to experimental ones

1 answer

Matter Modeling Asked 2 years ago

Is there an anisotropy factor (g factor) for TDDFT absorption and circular dichroism calculations?

1 answer

Matter Modeling Asked 3 years ago by C. Alexander

What does Brightness/ intensity of spectral lines depend on?

2 answer

Chemistry Asked 3 years ago by Happy Unicorn

Computational chemistry software to generate files of cartesian coordinates and zmatrix of molecules

1 answer

Chemistry Asked 3 years ago

Szabo and Ostlund's calculation of repulsion integral on page 172 via A.41

1 answer

Chemistry Asked 3 years ago

Step-by-step proof of the First Hohenberg-Kohn Theorem in DFT

1 answer

Physics Asked 3 years ago by Vinícius Caetano

Bond Order: When and how is it used today?

2 answer

Matter Modeling Asked 3 years ago

The real amount of energy in $rm HBr$ greater than the real energy stored in $rm HCl$

0 answer

Physics Asked 3 years ago by Zayden

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