Ceilidh ... Re^2: The huge energy of INITIAL GUESS ORBITALS

Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

We are NATO-free zone

Re^2: The huge energy of INITIAL GUESS ORBITALS

On Mon Oct 31 '11 7:21am, Solntsev Pasha wrote
----------------------------------------------
>I think they are fine. Lowest orbitals are S-type orbital and energy actually depends from elements you are using. For Tin energy of those can be -260 a.u.

>Best,

>Pavel.

>On Mon Oct 31 '11 0:28am, Alexandr wrote
>----------------------------------------
>>Hi,
>>I'm doing:
>>[...]
>>$guess guess=moread kdiag=0 prtmo=1 asis=1
>>[...]
>>Get at the beginning of for my calculation for my group $VEC:
>>[...] ----------------------
>> INITIAL GUESS ORBITALS
>> ----------------------
>> 1 2 3 4 5
>> -46.3153 -47.0880 -46.3317 -45.1904 -46.8728
>> A A A A A
>> 1 C 1 S -0.000550 0.001692 -0.003648 0.040071 0.215891
>> 2 C 1 S -0.000504 0.001404 -0.003020 0.033029 0.177926
>> 3 C 1 X -0.000135 0.000016 -0.000014 0.000031 0.000053
>>[...]
>>Why are such large numbers?
>>Next is all right:
>>[...]
>> ------------
>> EIGENVECTORS
>> ------------

>> 1 2 3 4 5
>> -19.7614 -19.7395 -19.7393 -19.7059 -19.7059
>> A A A A A
>> 1 C 1 S -0.000002 0.000000 0.000000 0.000003 0.000017
>> 2 C 1 S 0.000009 0.000000 0.000000 -0.000016 -0.000099
>> 3 C 1 X -0.000009 0.000000 0.000003 0.000011 0.000082
>> 4 C 1 Y 0.000003 0.000001 0.000001 -0.000014 -0.000118
>> 5 C 1 Z 0.000001 -0.000001 0.000000 0.000001 0.000011
>>[...]
>>Why is that?

>>Alexander.
>>
>>
>>
>>
>>I do not agree.
The first array is obtained from the $VEC from the INPUT.
Second - after the treatment $VEC by HF.
Why the big difference?
I have elements - C, H, H

Alexandr

Tue Nov 1 '11 0:55am

This message read 691 times