Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2020-06-06 04:47:02
- SABYASACHI
- Member
- Registered: 2015-12-09
- Posts: 10
CASPT2 Energy
Dear Users,
I have been trying to compute CASPT2 in Openmolcas. Though the calculation converges properly, but it only prints the energy correction term (I guess) as CASPT2 energies. The input is as follows:
&GATEWAY
coord=$CurrDir/free-base.xyz;
basis= ANO-RCC-VDZ;
group=nosymm
ricd;
&SEWARD
>>COPY $CurrDir/cas-2-2_T.JobIph10221 JOBIPH
&CASPT2
IPEA
0.25
SHIFT
0.25
Frozen
68
multistate=1 1
maxiter=2000
>>COPY $Project.JobMix $CurrDir/$Project.JobMix30868-------------------------------------------------------
The CASSCF is precomputed and the energy is "RASSCF root number 1 Total energy: -945.51807688"
The obtained CASPT2 energy :
CASPT2 Root 1 Total energy: -0.19845216
I used the same input with MOLCAS@UU where it prints CASPT2 energy = RASSCF energy + Energy correction term
So, is there any keyword that I am missing with Openmolcas?
Your comments will be highly appreciated.
Sincerely
Sabyasachi
Offline
#2 2020-06-06 08:44:48
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: CASPT2 Energy
I can't reproduce it. What does it print as "Reference energy"? Are you using the same JOBIPH file with both OpenMolcas and Molcas@UU? JOBIPH files are as a rule not portable between versions or machines, try re-creating the JOBIPH with OpenMolcas.
Offline
#3 2020-06-06 08:53:46
- SABYASACHI
- Member
- Registered: 2015-12-09
- Posts: 10
Re: CASPT2 Energy
Dear Ignacio,
Thank you so much for responding.
The reference energy appears 0.00 with Openmolcas, which is supposed to print the CASSCF energy. The JOBIPH files are not common. They are separately created.
Offline
#4 2020-06-06 09:08:57
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: CASPT2 Energy
Then the problem might be in the CASSCF calculation.
Offline
#5 2020-06-06 10:08:10
- SABYASACHI
- Member
- Registered: 2015-12-09
- Posts: 10
Re: CASPT2 Energy
Hi Ignacio,
Even if I do CASSCF and CASPT2 in single input file, the problem still persists.
The input is:
---------
&GATEWAY
coord=$CurrDir/free-base.xyz;
basis= ANO-RCC-VDZ;
group=nosymm
ricd;
&SEWARD
&RASSCF
FILEorb=$CurrDir/cas-2-2.RasOrb;
TYPEIndex
spin=3; charge=0; nactel=2 0 0; ras2=2; ciroot=1 1 1;
lumorb
&CASPT2
IPEA
0.25
SHIFT
0.25
Frozen
68
multistate=1 1
maxiter=2000
>>COPY $Project.JobMix $CurrDir/$Project.JobMix30868--------
The CASSCF part converges properly as seen from the log file
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
1 1 6 1 -945.49269082 0.00E+00 -0.33E-01 75 78 1 0.23E-01* 0.36 0.00 SX NO 0:00:11
2 1 6 1 -945.50058684 -0.79E-02* 0.26E-01 75 78 1 0.17E-01* 0.36 0.00 SX NO 0:00:05
3 1 6 1 -945.50515399 -0.46E-02* 0.21E-01 75 78 1 0.12E-01* 0.36 0.00 SX NO 0:00:05
4 1 6 1 -945.50795852 -0.28E-02* 0.17E-01 79 80 1 -0.98E-02* 0.36 0.00 SX NO 0:00:05
5 1 6 1 -945.50973841 -0.18E-02* 0.23E-01 78 80 1 0.80E-02* 0.36 2.50 LS YES 0:00:05
6 1 6 1 -945.51148929 -0.18E-02* 0.30E-01 78 80 1 0.62E-02* 0.36 2.50 LS YES 0:00:05
7 1 6 1 -945.51261312 -0.11E-02* 0.18E-01 78 80 1 0.37E-02* 0.36 1.33 QN YES 0:00:05
8 1 6 1 -945.51307406 -0.46E-03* -0.39E-01 78 90 1 0.33E-02* 0.35 2.50 QN YES 0:00:05
9 1 6 1 -945.51394207 -0.87E-03* -0.47E-01 77 79 1 -0.41E-02* 0.35 1.78 QN YES 0:00:05
10 1 6 1 -945.51472998 -0.79E-03* -0.52E-01 77 79 1 -0.48E-02* 0.35 1.64 QN YES 0:00:05
11 1 6 1 -945.51550966 -0.78E-03* -0.39E-01 79 80 1 0.49E-02* 0.35 1.44 QN YES 0:00:06
12 1 6 1 -945.51632437 -0.81E-03* -0.36E-01 75 90 1 -0.39E-02* 0.35 1.78 QN YES 0:00:05
13 1 6 1 -945.51717200 -0.85E-03* -0.22E-01 72 80 1 0.25E-02* 0.36 1.60 QN YES 0:00:05
14 1 5 1 -945.51751326 -0.34E-03* -0.13E-01 78 90 1 -0.19E-02* 0.36 1.57 QN YES 0:00:06
15 1 5 1 -945.51765779 -0.14E-03* -0.13E-01 77 79 1 -0.13E-02* 0.36 1.64 QN YES 0:00:05
16 1 5 1 -945.51775166 -0.94E-04* 0.14E-01 77 79 1 -0.12E-02* 0.36 1.87 QN YES 0:00:05
17 1 5 1 -945.51783763 -0.86E-04* 0.14E-01 75 78 1 -0.11E-02* 0.36 1.72 QN YES 0:00:06
18 1 5 1 -945.51790240 -0.65E-04* 0.10E-01 75 78 1 -0.11E-02* 0.36 1.68 QN YES 0:00:06
19 1 5 1 -945.51795087 -0.48E-04* 0.80E-02 79 80 1 -0.74E-03* 0.36 1.70 QN YES 0:00:05
20 1 5 1 -945.51798874 -0.38E-04* -0.74E-02 76 80 1 -0.96E-03* 0.36 1.76 QN YES 0:00:06
21 1 5 1 -945.51802086 -0.32E-04* -0.74E-02 76 80 1 -0.11E-02* 0.36 1.73 QN YES 0:00:06
22 1 5 1 -945.51804577 -0.25E-04* -0.58E-02 76 80 1 -0.78E-03* 0.36 1.65 QN YES 0:00:05
23 1 5 1 -945.51806198 -0.16E-04* 0.42E-02 77 80 1 0.48E-03* 0.36 1.53 QN YES 0:00:06
24 1 5 1 -945.51807017 -0.82E-05* -0.14E-02 77 80 1 0.41E-03* 0.36 1.51 QN YES 0:00:06
25 1 5 1 -945.51807397 -0.38E-05* 0.13E-02 77 80 1 0.27E-03* 0.36 1.52 QN YES 0:00:05
26 1 4 1 -945.51807575 -0.18E-05* 0.59E-03 76 80 1 0.13E-03* 0.36 1.56 QN YES 0:00:06
27 1 4 1 -945.51807652 -0.76E-06* 0.37E-03 69 90 1 -0.94E-04 0.36 1.49 QN YES 0:00:06
28 1 4 1 -945.51807677 -0.26E-06* 0.19E-03 79 101 1 -0.42E-04 0.36 1.35 QN YES 0:00:05
29 1 4 1 -945.51807684 -0.68E-07* 0.29E-03 72 80 1 0.31E-04 0.36 2.50 LS YES 0:00:06
30 1 4 1 -945.51807680 0.39E-07* 0.15E-03 69 90 1 0.49E-04 0.36 0.27 LS YES 0:00:06
31 1 4 1 -945.51807685 -0.46E-07* -0.48E-04 72 80 1 0.27E-04 0.36 1.15 QN YES 0:00:05
32 1 4 1 -945.51807686 -0.16E-07* -0.72E-04 72 80 1 0.17E-04 0.36 2.50 LS YES 0:00:06
33 1 4 1 -945.51807687 -0.10E-07* 0.86E-04 78 80 1 -0.12E-04 0.36 0.79 QN YES 0:00:06
34 1 4 1 -945.51807688 -0.76E-08 0.13E-03 78 80 1 -0.66E-05 0.36 2.50 LS YES 0:00:05
Convergence after 34 iterations
35 1 4 1 -945.51807688 0.53E-08 0.13E-03 69 90 1 0.14E-04 0.36 2.50 LS YES 0:00:05
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -945.518077
conf/sym 11 Coeff Weight
1 uu 1.00000 1.00000
Natural orbitals and occupation numbers for root 1
sym 1: 1.000000 1.000000But the program somehow does not include the CASSCF energy as the reference energy in CASPT2 calculation.
FINAL CASPT2 RESULT:
Reference energy: 0.0000000000
E2 (Non-variational): -0.1721096911
Shift correction: -0.0263424660
E2 (Variational): -0.1984521571
Total energy: -0.1984521571
Residual norm: 0.0000001589
Reference weight: 0.90467-----
Could you please have a look and let me know if I am missing something.
Sincerely
Sabyasachi
Last edited by SABYASACHI (2020-06-06 10:19:53)
Offline
#6 2020-06-06 11:10:34
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: CASPT2 Energy
As I said, I cannot reproduce it. Try with:
&GATEWAY
coord=12
produced by gV
H 0.000000 -2.482348 0.000000
C 0.000000 1.395248 0.000000
C 1.208320 0.697624 0.000000
C 1.208320 -0.697624 0.000000
C 0.000000 -1.395248 0.000000
C -1.208320 -0.697624 0.000000
C -1.208320 0.697624 0.000000
H 0.000000 2.482360 0.000000
H 2.149787 1.241180 0.000000
H 2.149787 -1.241180 0.000000
H -2.149787 -1.241180 0.000000
H -2.149787 1.241180 0.000000
basis= ANO-RCC-VDZ;
group=nosymm
ricd;
&SEWARD
&RASSCF
*FILEorb=$CurrDir/cas-2-2.RasOrb;
TYPEIndex
spin=3; charge=0; nactel=2 0 0; ras2=2; ciroot=1 1 1;
lumorb
&CASPT2
IPEA
0.25
SHIFT
0.25
Frozen
*68
18
multistate=1 1
maxiter=2000If it gives the same problem, it might be an issue with your compilation, libraries or hardware, as it works for me. If it's fine for you, try to figure out which of the differences causes the problem, and provide a full runnable example with no reference to external files.
Offline
Pages: 1