/r/comp_chem

Year:

Only show posts with narrations

A novel approach to computational chemistry, incorporating delusional mechanics.

24 upvotes • Foss44

Mark as read: Add to a list

My Hartree Method solver works nicely for Helium but fails for Lithium. Is the way I deal with self-interactions the problem?

8 upvotes • PEPPESCALA

Mark as read: Add to a list

IRC vs Vibrational Displacement ORCA

7 upvotes • MSPaintIsBetter

Mark as read: Add to a list

GROMACS Umbrella sampling

5 upvotes • Inevitable-Book-3967

Mark as read: Add to a list

Highthroughput screening ADME

3 upvotes • No_Barnacle_5218

Mark as read: Add to a list

Mixing functionals in TD-DFT protocol

3 upvotes • Hairy-Support-5988

Mark as read: Add to a list

DFT calculation crash with no error

2 upvotes • Beneficial-Bother-15

Mark as read: Add to a list

How to look at geometry changes of Ni metal complex after changing oxidation state

2 upvotes • Sufficient-Self2602

Mark as read: Add to a list

No [fosc] in sTDA and sTDDFT absorption spectra

2 upvotes • Hairy-Support-5988

Mark as read: Add to a list

OF A NEVER BEFORE

1 upvotes • SCARYDEEPTRUTH

Mark as read: Add to a list

Title	Upvotes	Author	Mark as read	Favorited	Rating	Add to a list
A novel approach to computational chemistry, incorporating delusional mechanics.	24	Foss44
My Hartree Method solver works nicely for Helium but fails for Lithium. Is the way I deal with self-interactions the problem?	8	PEPPESCALA
IRC vs Vibrational Displacement ORCA	7	MSPaintIsBetter
GROMACS Umbrella sampling	5	Inevitable-Book-3967
Highthroughput screening ADME	3	No_Barnacle_5218
Mixing functionals in TD-DFT protocol	3	Hairy-Support-5988
DFT calculation crash with no error	2	Beneficial-Bother-15
How to look at geometry changes of Ni metal complex after changing oxidation state	2	Sufficient-Self2602
No [fosc] in sTDA and sTDDFT absorption spectra	2	Hairy-Support-5988
OF A NEVER BEFORE	1	SCARYDEEPTRUTH