Dalton

[Гесс]

Шансов мало, но попробуем.
Инпут

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.CC
*CC INPUT
.CC(T)
*CI INPUT
.DISKH2
**INTEGRALS
*ER2INT
.MAXDIS
48
**PROPERTIES
.VIBANA
**END OF DALTON INPUT

Конец аутпута
[cut]

*****************************************************************
******** Output from **PROPE input processing for ABACUS ********
*****************************************************************



The following molecular properties will be calculated in this run:
------------------------------------------------------------------

Default print level: 0

The molecular gradient
The molecular Hessian
Vibrational analysis
Dipole moment gradient
Natural orbital connection is used
for perturbation dependent basis sets.

Center of mass dipole origin : 0.000000 0.000000 0.000000

Center of mass gauge origin : 0.000000 0.000000 0.000000


.------------------------------------------------.
| Starting in Static Property Section (ABACUS) - |
`------------------------------------------------'



Date and time (Linux) : Wed May 7 17:19:29 2014
Host name : lxa191


--> ERROR (GPOPEN) TRYING TO OPEN A NON-EXISTING OLD FILE
--> A FILE HAS BEEN SPECIFIED TO BE OLD,
--> BUT THE FILE DOES NOT EXIST

--> Offending UNIT number: 15
--> Name of offending file (if any): AOTWOINT

### Please report the problem to dalton-admin@ХХХХХХХХ
QTRACE dump of internal trace stack

========================
level module
========================
12 GPOPEN
11 SIRFCK2
10 SIRFCK
9 ABATR1
8 ABARHS
7 MAKEGD
6 RHSIDE
5 MCORL
4 ABACTL
3 ABACUS
2 DALTON
1 DALTON main
========================


--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed May 7 17:23:45 2014
Host name : lxa191

MPI node no.: 0
Reason: ERROR (GPOPEN) TRYING TO OPEN A NON-EXISTING FILE AS OLD

>>>> Total CPU time used in DALTON: 1 hour 11 minutes 30 seconds
>>>> Total wall time used in DALTON: 1 hour 12 minutes 22 seconds

[/cut]

Файла во временной папке действительно нет.
Я пытался указывать в инпуте

**INTEGRALS
.SORT I

(это чтобы ваще не искать AOTWOINT, согласно мануалу, вариант нерекомендованный но допустимый)

либо

**INTEGRALS
.DIPLEN
.ANGMOM
.THETA
*ER2INT
.MAXDIS
48
**PROPERTIES
.POLARI
.VIBANA

(это стандартный набор кейвордов в найденных мною инпутах)

но на результат это не влияет. Традиционно приемлю любые рекомендации. Дальтон 2011