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.
Search found 6 matches
- 20 Apr 2020, 17:35
- Forum: Running Dalton
- Topic: @ Reason: PPST: TOO MANY START VECTORS
- Replies: 5
- Views: 1980
- 17 Apr 2020, 03:21
- Forum: Running Dalton
- Topic: @ Reason: PPST: TOO MANY START VECTORS
- Replies: 5
- Views: 1980
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...
- 16 Apr 2020, 03:12
- Forum: Running Dalton
- Topic: @ Reason: PPST: TOO MANY START VECTORS
- Replies: 5
- Views: 1980
@ 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...
- 18 Jun 2019, 22:03
- Forum: Running Dalton
- Topic: fock matrix
- Replies: 5
- Views: 3759
Re: fock matrix
what I really need is to print the Fock matrix of the atomic orbital, before the construction of MO matrix
- 18 Jun 2019, 15:33
- Forum: Running Dalton
- Topic: fock matrix
- Replies: 5
- Views: 3759
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!
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!
- 18 Jun 2019, 02:54
- Forum: Running Dalton
- Topic: fock matrix
- Replies: 5
- Views: 3759
fock matrix
Dear Dalton Community:
I need to obtain of last Fock matrix from SCF in the DALTON. Can someone help me, please?
Thanks
I need to obtain of last Fock matrix from SCF in the DALTON. Can someone help me, please?
Thanks