[molpro-user] problem with excited states via CIS
H. -J. Werner
werner at theochem.uni-stuttgart.de
Mon Sep 11 08:14:50 BST 2006
CIS is a command, not a directive of hf. Thus, your input should read
{hf
wf,100,1,0
save,2101.2}
cis,-10,trans=1
H.-J. Werner
On Mo, 11 Sep 2006, Seth Olsen wrote:
>Hi Molpro-Users,
>
>I am having trouble with the new Configuration-Interaction facility in
>Molpro2006. I add the CIS command to the HF deck as instructed to do in
>the manual, and I the job crashes with the following error:
>
>Unknown directive CIS for command HF-SCF
>
>GA ERROR checkinp on processor 0
>
>Is there a bug in this version? Is there a patch needed to use CIS
>under HF?
>
>I have attached the relevant output file (it isn't long).
>
>Cheers,
>
>Seth
>
>
>
>
> MPP nodes nproc
> ac44 8
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> Primary working directories: /jobfs/m03/49580.ac-pbs
> Secondary working directories: /jobfs/m03/49580.ac-pbs
> Working directories for file 2: /short/m03/Melanins/DHICA/cis
>
> CPU=
> 1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.0
> 00000:1600.000000:1600.000000:1600.000000 MHz
> Using default tuning parameters for linux_unknown
>
> MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec
> default implementation of scratch files=sf
>
> ***,DHICA a13 fully protonated;
> Memory,90,m;
> file,1,dhica-a13-cis10-dzp.int,new
> file,2,dhica-a13-cis10-dzp.wfn,new
> punch,dhica-a13-cis10-dzp.pun
> Gprint,basis,civector,orbitals,angles=-1,distances=-1; ! Print basis information
>
> !Variables :
> cn2 = 1.38237714
> cc3 = 1.39480959
> ccn3 = 108.39880311
> cc4 = 2.63122458
> ccc4 = 129.76049036
> dih4 = -0.01137429
> cc5 = 1.39358745
> ccc5 = 141.49296286
> dih5 = 0.00000000
> cc6 = 1.42033882
> ccc6 = 122.19808127
> dih6 = 0.00647498
> cc7 = 1.39440519
> ccc7 = 120.64790982
> dih7 = 0.00000000
> cc8 = 1.41054503
> ccc8 = 117.60124626
> dih8 = 0.00000000
> cc9 = 1.41997566
> ccc9 = 118.67716795
> dih9 = 0.00180844
> oc10 = 1.40596679
> occ10 = 123.74338997
> dih10 = 180.00000000
> oc11 = 1.39008332
> occ11 = 119.90163893
> dih11 = 180.00000000
> cc12 = 1.52872101
> ccc12 = 134.29105112
> dih12 = -179.99305437
> oc13 = 1.26210722
> occ13 = 116.14467651
> dih13 = 0.03641154
> oc14 = 1.27535339
> occ14 = 112.86209409
> dih14 = 180.04415907
> hc15 = 1.08553053
> hcc15 = 128.54275756
> dih15 = 0.00000000
> hc16 = 1.09471473
> hcc16 = 120.90887394
> dih16 = 179.99850231
> hc17 = 1.09100577
> hcc17 = 122.80612189
> dih17 = 179.99738061
> hn18 = 1.01979413
> hnc18 = 131.04872629
> dih18 = 0.01390361
> ho19 = 0.97295714
> hoc19 = 107.50130672
> dih19 = 0.00963956
> ho20 = 0.97603429
> hoc20 = 105.93458957
> dih20 = -180.00291726
>
> geometry={NOSYM;NOORIENT;ANGSTROM;
> ! geometry input in Z-MATRIX type generated by gabedit
> N;
> C,1,cn2;
> C,2,cc3,1,ccn3;
> C,3,cc4,2,ccc4,1,dih4;
> C,4,cc5,3,ccc5,2,dih5;
> C,5,cc6,4,ccc6,3,dih6;
> C,6,cc7,5,ccc7,4,dih7;
> C,7,cc8,6,ccc8,5,dih8;
> C,4,cc9,5,ccc9,6,dih9;
> O,5,oc10,4,occ10,9,dih10;
> O,6,oc11,7,occ11,8,dih11;
> C,2,cc12,3,ccc12,9,dih12;
> O,12,oc13,2,occ13,3,dih13;
> O,12,oc14,2,occ14,3,dih14;
> H,3,hc15,9,hcc15,4,dih15;
> H,4,hc16,9,hcc16,8,dih16;
> H,7,hc17,8,hcc17,9,dih17;
> H,1,hn18,8,hnc18,7,dih18;
> H,10,ho19,5,hoc19,4,dih19;
> H,11,ho20,6,hoc20,7,dih20;
> }
> Including file /home/564/sco564/Basis-Sets/Dunning-DZP.txt
>
> {hf
> wf,100,1,0
> save,2101.2
> cis,-10,trans=1}
>
> {matrop
> load,orbitals,orb,2101.2
> write,orbitals,dhica-a13-cis10-dzp.orb}
>
> pop;density,2101.2,state=1.1
> pop;density,2101.2,state=2.1
> pop;density,2101.2,state=3.1
> pop;density,2101.2,state=4.1
> pop;density,2101.2,state=5.1
> pop;density,2101.2,state=6.1
> pop;density,2101.2,state=7.1
> pop;density,2101.2,state=8.1
> pop;density,2101.2,state=9.1
> pop;density,2101.2,state=10.1
>
> cube,dhica-a13-cis10-dzp-s0.cube;density,2101.2,state=1.1
> cube,dhica-a13-cis10-dzp-s1.cube;density,2101.2,state=2.1
> cube,dhica-a13-cis10-dzp-s2.cube;density,2101.2,state=3.1
> cube,dhica-a13-cis10-dzp-s3.cube;density,2101.2,state=4.1
> cube,dhica-a13-cis10-dzp-s4.cube;density,2101.2,state=5.1
> cube,dhica-a13-cis10-dzp-s5.cube;density,2101.2,state=6.1
> cube,dhica-a13-cis10-dzp-s6.cube;density,2101.2,state=7.1
> cube,dhica-a13-cis10-dzp-s7.cube;density,2101.2,state=8.1
> cube,dhica-a13-cis10-dzp-s8.cube;density,2101.2,state=9.1
> cube,dhica-a13-cis10-dzp-s9.cube;density,2101.2,state=10.1
>
> put,molden,dhica-a13-cis10-dzp.molden
>
>
>
> Variables initialized (516), CPU time= 0.01 sec
> Commands initialized (293), CPU time= 0.02 sec, 434 directives.
> Default parameters read. Elapsed time= 0.08 sec
> Checking input...
>
> Unknown directive CIS for command HF-SCF
>
> GA ERROR checkinp on processor 0
--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de
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