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7 votes

1 answer

231 views

When doing a CASSCF calculation, why do we rotate by 90 degrees rather than by a different amount?

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modified yesterday

4 votes

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6 votes

1 answer

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answered 2 days ago

2 votes

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11

asked Nov 23 at 3:42

6 votes

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42 views

Why does Mn-CO transition-state optimization converge to an unphysical 3.2 Å distance in Gaussian?

Abd-Elazeem Mohamed

1,899

modified Nov 21 at 19:06

3 votes

0 answers

50 views

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4,931

modified Nov 21 at 11:00

4 votes

0 answers

59 views

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38.6k

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8 votes

0 answers

58 views

Interpretation of CI strings (in PySCF)

38.6k

modified Nov 19 at 14:17

7 votes

1 answer

192 views

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4,931

modified Nov 18 at 11:37

14 votes

2 answers

2k views

Spin–orbit interaction with DFT

458

modified Nov 17 at 22:16

3 votes

0 answers

18 views

Help with Quantum espresso scripts for spin textures

38.6k

modified Nov 17 at 12:43

2 votes

1 answer

75 views

LAMMPS vs QE for AIMD Setup for battery materials (DFT-Based)

38.6k

modified Nov 16 at 12:30

1 vote

1 answer

27 views

Restarting AIMD Simulation from an Interrupted Run: Resolving WAVECAR Generation Issues for Continuous 20 ps NVT Simulation"

Andrey Poletayev

1,808

answered Nov 14 at 21:13

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