The Periodic Table

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Martin

10:43

I generally do not like the idea of pushing yourself with any kind of drug. The only ones I consider inspiring in small doses are a nice cup of tea or coffee and a glass of wine or beer.

12 hours later…

tschoppi

22:28

Bring out the champagne, I just did my first computer-assisted quantum chemical calculation ever! :D

LordStryker

do people still do non-computer assisted QM calcs?? O.o

(congratulations!)

tschoppi

Still feel really shaky around it tho

@LordStryker Dunno, but it would be nice to have analytical solutions for every molecule conceivable, wouldn't it?

LordStryker

@tschoppi That'll be the day ;)

tschoppi

Just quick, what's your opinion on using def-SV(P) for doing SCF on sulfuric acid?

Too small of a basis set?

LordStryker

it depends on the application. scf and a single zeta basis set is going to be much too trivial and inaccurate for production level work

sulfur? i'd go with at least a double zeta quality basis set with diffuse functions on sulfur

try HF/6-31+G(d,p)

tschoppi

22:39

Mkay. Now I have to find turbomoles notation for that stuff.
But that will be a project for tomorrow, I really have to go visit the dream fairies now.

Your feedback is very much appreciated, though.

ô/

LordStryker

sulfuric acid is so small i'd just use def2-TZVPD (its a default basis set in turbomole)

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