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Questions Tagged with "computational 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

How well can we model chemical synthesis?

3 answer

Matter Modeling Asked 2 years ago by Anyon

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

1 answer

Chemistry Asked 2 years ago

What is the role of a chemist in computational chemistry?

4 answer

Matter Modeling Asked 2 years ago by Georgios Karaiskakis

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

1 answer

Chemistry Asked 2 years ago

Reference request: Textbook similar in structure to "Computational Materials Science: An Introduction" by June Lee for Computational Biology

0 answer

Computational Science Asked 3 years ago

What is the origin of rotational energy barrier in ethane?

1 answer

Chemistry Asked 3 years ago

Two-electron integral algorithm

1 answer

Chemistry Asked 3 years ago by Erik Kjellgren

Add xsim exercises in table of contents

2 answer

TeX - LaTeX Asked 3 years ago by HelloEdit

Write an equation showing a condition indicating correlation between two variables

0 answer

TeX - LaTeX Asked 3 years ago by Ramirez

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