Search found 6 matches

by steska
12 Jan 2016, 16:09
Forum: Bug reports
Topic: ZPVC of Shielding not Independent of Molecule Orientation
Replies: 12
Views: 17564

Re: ZPVC of Shielding not Independent of Molecule Orientatio

run one calculation with the molecule in the xz plane and then swap the x and y coordinates so the molecule is now in the yz plane. As I did a lot of different rotations, this was of course one of them. If the molecule is rotated by 90° in any direction, the problem will not arise. The inbetweeners...
by steska
04 Jan 2016, 12:41
Forum: Bug reports
Topic: ZPVC of Shielding not Independent of Molecule Orientation
Replies: 12
Views: 17564

Re: ZPVC of Shielding not Independent of Molecule Orientatio

taking the results for two structures differing by 1.6 ppm the torsional angles might be different. This should be apparent from looking at the interatomic sperations: 1: C N O H H H ------ ------ ------ ------ ------ ------ C : 0.000000 N : 1.369949 0.000000 O : 1.192637 2.270597 0.000000 H : 1.102...
by steska
15 Dec 2015, 22:57
Forum: Bug reports
Topic: ZPVC of Shielding not Independent of Molecule Orientation
Replies: 12
Views: 17564

Re: ZPVC of Shielding not Independent of Molecule Orientatio

Hey Pete and Stephan,

sorry, though I am already on my ways, I am still working. I will reply as soon as I have the time to come back to this, thanks for your efforts :)
by steska
07 Dec 2015, 18:19
Forum: Bug reports
Topic: ZPVC of Shielding not Independent of Molecule Orientation
Replies: 12
Views: 17564

Re: ZPVC of Shielding not Independent of Molecule Orientatio

I had intended to respond to your earlier posting but I was on travel. I do not understand your original statement that The same phenomenon appears when the rotation is applied to the initial structure or the reference structure. What I meant is that when the rotation is performed before all the ca...
by steska
07 Dec 2015, 15:51
Forum: Bug reports
Topic: ZPVC of Shielding not Independent of Molecule Orientation
Replies: 12
Views: 17564

Re: ZPVC of Shielding not Independent of Molecule Orientatio

I have composed a simpler example with another basic system, ethane. Assume the optimization has been carried out, as has been the generation of the effective geometries on HF/6-31g**-level. The following effective structures of ethane for 298K have been generated by rotation: BASIS 6-31G** Ethane r...
by steska
26 Nov 2015, 16:52
Forum: Bug reports
Topic: ZPVC of Shielding not Independent of Molecule Orientation
Replies: 12
Views: 17564

ZPVC of Shielding not Independent of Molecule Orientation

(Edit: In a reply I compiled data for a more basic example system, ethane) Good day! During the last few weeks I tried to do some research on the magnitudes and dependecies of zero-point vibrational corrections on NMR shieldings. I have, however, hit a wall when I realized the following: A calculat...