Search found 6 matches

by andanian
20 Apr 2020, 17:35
Forum: Running Dalton
Topic: @ Reason: PPST: TOO MANY START VECTORS
Replies: 5
Views: 1060

Re: @ Reason: PPST: TOO MANY START VECTORS

Hola, S. Sauer

Antes que nada, muchas gracias por la ayuda y la aclaración, con la cual solucione el inconveniente. Segundo, me soprende como se encuentra de bien informado.

Feliz día.
by andanian
17 Apr 2020, 03:21
Forum: Running Dalton
Topic: @ Reason: PPST: TOO MANY START VECTORS
Replies: 5
Views: 1060

Re: @ Reason: PPST: TOO MANY START VECTORS

Hi, Hans Jørgen I tried you advice but it wasn't enough, also it is need to edit abacus/abamag.F at line 1548 and abacus/abalrs.F at line 192 (MXRM) with that my calculates now they are finish without error. I have another problem, :roll: I calculate .SOSOCC with occupied and virtual localized orbit...
by andanian
16 Apr 2020, 03:12
Forum: Running Dalton
Topic: @ Reason: PPST: TOO MANY START VECTORS
Replies: 5
Views: 1060

@ Reason: PPST: TOO MANY START VECTORS

Hi, Dear Dalton Community I am trying to calculate the Spin-Spin property with the option .SOSOCC (without .SOSOCC, the calculate is done) for some molecule, for example, CH4 but when I used a set bases too big, I obtain the following error (attach .out). ** PPST ** NUMBER OF START VECTORS 405 EXCEE...
by andanian
18 Jun 2019, 22:03
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 2989

Re: fock matrix

what I really need is to print the Fock matrix of the atomic orbital, before the construction of MO matrix
by andanian
18 Jun 2019, 15:33
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 2989

Re: fock matrix

Hi, Hans Jørgen

I apologize by my English. Thanks for your answer, I need to print of Fock Matrix.

My dal:

**DALTON
.RUN WAVE FUNCTIONS
.RUN RESPONSE
**INTEGRALS
.KINENE
**WAVE FUNCTIONS
.HF
**RESPONS
.PROPAV
KINENERG
*END OF

Have nice day!
by andanian
18 Jun 2019, 02:54
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 2989

fock matrix

Dear Dalton Community:

I need to obtain of last Fock matrix from SCF in the DALTON. Can someone help me, please?

Thanks