2021-03-26 00:48:53 +01:00
|
|
|
%module general
|
|
|
|
|
title "This is a sample input file."
|
|
|
|
|
pool ./pool
|
|
|
|
|
basis cc-pVTZ
|
|
|
|
|
%endmodule
|
|
|
|
|
|
|
|
|
|
# Include another input file
|
|
|
|
|
%include global.inp
|
|
|
|
|
|
|
|
|
|
# load the data files using "load" construct
|
|
|
|
|
load basis cc-pVTZ.bas
|
|
|
|
|
load molecule methane.xyz
|
|
|
|
|
load determinants sample.det
|
|
|
|
|
|
|
|
|
|
# Option 1 (higher priority compared to option 2)
|
|
|
|
|
%block molecule < methane.xyz
|
|
|
|
|
|
|
|
|
|
# Option 2
|
|
|
|
|
%block molecule
|
|
|
|
|
5
|
|
|
|
|
Methane
|
|
|
|
|
C 0.0000 0.0000 0.0000
|
|
|
|
|
H 0.5288 0.1610 0.9359
|
|
|
|
|
H 0.2051 0.8240 -0.6786
|
|
|
|
|
H 0.3345 -0.9314 -0.4496
|
|
|
|
|
H -1.0685 -0.0537 0.1921
|
|
|
|
|
%endblock
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
%module optimization
|
|
|
|
|
optimize_wave true
|
|
|
|
|
optimize_ci 0
|
|
|
|
|
|
|
|
|
|
sr_tau 0.025
|
|
|
|
|
sr_eps 0.001d0
|
|
|
|
|
energy_tol 1.0E-5
|
|
|
|
|
|
2021-03-30 16:18:35 +02:00
|
|
|
ncore 0
|
|
|
|
|
no_active 0
|
|
|
|
|
nextorb 280 ;
|
|
|
|
|
nblk_max 200
|
2021-03-26 00:48:53 +01:00
|
|
|
|
|
|
|
|
opt_method sr_n
|
|
|
|
|
multiple_adiag no
|
|
|
|
|
%endmodule
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
%module DMC
|
|
|
|
|
tau = 0.04
|
|
|
|
|
# Units can be specified after a number
|
|
|
|
|
etrial = -15 Ha
|
2021-03-26 03:40:13 +01:00
|
|
|
%endmodule
|
2021-03-30 16:18:35 +02:00
|
|
|
|
|
|
|
|
# This is a comment
|
