Posted by Coralie Rateaud on March 04, 2013 at 10:40:30:
Hello,
I have a few questions about basis sets in MOLCAS.
First of all I would like to know how to print the basis set in the output, I have tried to add some keywords in the SEWARD module but it's not working.
Moreover, I tried to enter the basis set by myself using the website EMSL to get the basis parameters, but I did some tests and it's as if it was not working because I get strange results and in the output it's written that an ANO basis is used.
Last thing, I put every of this information in the Gateway module but I have seen somewhere that some of this informations were in the Seward module, so I don't know where to put it.
I'm putting one of my input file : I'm doing an UHF/6-31G** calculation for CH :
&GATEWAY &END
coord
2
CH coordinates in Angstrom
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.119900
Group = XY
!
! BASIS SET = 6-31G**
!
* HYDROGEN (4s,1p) -> [2s,1p]
* HYDROGEN (1p)
Basis set
HYDROGEN / inline
1. 1
* S-type functions
4 2
18.7311370
2.8253937
0.6401217
0.1612778
0.03349460 0.0000000
0.23472695 0.0000000
0.81375733 0.0000000
0.0000000 1.00000000
* P-type functions
1 1
1.1000000
1.0000000
* CARBON (10s,4p,1d) -> [3s,2p,1d]
* CARBON (1d)
Basis set
CARBON / inline
6. 2
* S-type functions
10 3
3047.5249000
457.3695100
103.9486900
29.2101550
9.2866630
3.1639270
7.8682724
1.8812885
0.5442493
0.1687144
0.0018347 0.0000000 0.0000000
0.0140373 0.0000000 0.0000000
0.0688426 0.0000000 0.0000000
0.2321844 0.0000000 0.0000000
0.4679413 0.0000000 0.0000000
0.3623120 0.0000000 0.0000000
0.0000000 -0.1193324 0.0000000
0.0000000 -0.1608542 0.0000000
0.0000000 1.1434564 0.0000000
0.0000000 0.0000000 1.0000000
* P-type functions
4 2
7.8682724
1.8812885
0.5442493
0.1687144
0.0689991 0.0000000
0.3164240 0.0000000
0.7443083 0.0000000
0.0000000 1.0000000
* D-type functions
1 1
0.8000000
1.0000000
&SEWARD &END
&SCF &END
uhf
Thank you very much !!