nevpt2 fails with 14 active space orbitals

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tranvantan
Posts: 2
Joined: 18 Jul 2014, 03:29
First name(s): tran
Middle name(s): van
Last name(s): tan
Affiliation: PhD
Country: Viet Nam

nevpt2 fails with 14 active space orbitals

Post by tranvantan » 18 Jul 2014, 03:39

Dear Users,
I did a NEVPT2 calculation with with 14 active space orbitals with Dalton 2011 but I got an error:

**********************************************************************
* SC and PC NEVPT2 Calculation *
**********************************************************************
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Fri Jul 18 09:20:37 2014
Host name : tan

MPI node no.: 0
Reason: givepos: arg of npos too large

>>>> Total CPU time used in DALTON: 27 minutes 15 seconds
>>>> Total wall time used in DALTON: 27 minutes 27 seconds


QTRACE dump of internal trace stack

========================
level module
========================
5 koopro4
4 SIRCTL
3 SIRIUS
2 DALTON
1 DALTON main
========================

My input is:

**DALTON INPUT
.DOUGLAS-KROLL
.RUN WAVE FUNCTION
**WAVE FUNCTIONS
.MCSCF
.NEVPT2
*ORBITAL INPUT
.PUNCHOUTPUTORBITALS
.MOSTART
FORM18
*CONFIGURATION INPUT
.SYMMETRY
2
.SPIN MUL
4
.INACTIVE
10 3 7 1
.ELECTRONS
15
.CAS SPACE
6 3 3 2
*OPTIMIZATION
.MAX MACRO ITERATIONS
90
.MAX MICRO ITERATIONS
90
*NEVPT2
.THRESHOLD
0.D0
.FROZEN
7 2 5 1
*PRINT LEVELS
.PRINTLEVELS
0 11
**END OF DALTON INPUT

I think the problem is that active space for NEVPT2 is limited to 14 in DALTON. So do you know anyway to get over it?
Kindest regards,
Van Tan Tran

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