Hello everyone,
I have a small question:
When I test my oxygen pseudo from the siesta webpage, everything is great
untill I add configurations to my test file (ae and pt configurations) that
include _extra_ electrons. That is, when I fill the 2p orbital I get cross
excitation energies which are very poor. Should the PSP be expected to produce
good excitation energies in these conditions? (I thought so since these are
likely where it will be used).
pg Oxygen
tm2 1.70
n=O c=car
0.0 0.0 0.0 0.0 0.0 0.0
1 4
2 0 2.00 0.00
2 1 4.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
1.43 1.43 1.43 1.43
ae/pt Oxygen 2s2 2p5
n=O c=car
0.0 0.0 0.0 0.0 0.0 0.0
1 4
2 0 2.00 0.00
2 1 5.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
ae/pt Oxygen 2s2 2p6
n=O c=car
0.0 0.0 0.0 0.0 0.0 0.0
1 4
2 0 2.00 0.00
2 1 6.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
ATM3 19-JUL-10 Oxygen GS-2s2 2p4 &v&d
ATM3 19-JUL-10 Oxygen 2s1 2p5 &v&d
ATM3 19-JUL-10 Oxygen 2s0 2p6 &v&d
ATM3 19-JUL-10 Oxygen 2s2 2p5 &v&d
ATM3 19-JUL-10 Oxygen 2s2 2p6 &v&d
&d total energy differences in series
&d 1 2 3 4 5
&d 1 0.0000
&d 2 1.0707 0.0000
&d 3 2.1457 1.0751 0.0000
--------->&d 4 65.5077 64.4371 63.3620 0.0000
--------->&d 5 39.7687 38.6980 37.6230 -25.7391 0.0000
*----- End of series ----* spdfg &d&v
ATM3 19-JUL-10 Oxygen GS-2s2 2p4 &v&d
ATM3 19-JUL-10 Oxygen 2s1 2p5 &v&d
ATM3 19-JUL-10 Oxygen 2s0 2p6 &v&d
ATM3 19-JUL-10 Oxygen 2s2 2p5 &v&d
ATM3 19-JUL-10 Oxygen 2s2 2p6 &v&d
&d total energy differences in series
&d 1 2 3 4 5
&d 1 0.0000
&d 2 1.0664 0.0000
&d 3 2.1340 1.0675 0.0000
--------->&d 4 -2.5258 -3.5923 -4.6598 0.0000
--------->&d 5 -14.9225 -15.9890 -17.0565 -12.3967 0.0000
Any help/advice would be greatly appreciated.
Best,
Rob
